Acta Crystallographica Section B-Structural Science Crystal Engineerin

Papers
(The median citation count of Acta Crystallographica Section B-Structural Science Crystal Engineerin is 1. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2021-05-01 to 2025-05-01.)
ArticleCitations
Structural reasons for the formation of multicomponent products and the influence of high pressure28
One-dimensional diffuse scattering of 1,3-di(tert-butyl)cyclopentadienyl pentaphosphaferrocene modelled with closed-form expressions21
Ab initio crystal structures and relative phase stabilities for the aleksite series, Pb n Bi4Te4S 19
Synthesis and structural characterization of a new dinuclear platinum(III) complex, [Pt2Cl4(NH3)2{μ-HN=C(O)But}2], and Synthesis and s19
Effect of La doping on the structure and cycloidal spin ordering in multiferroic BiFeO318
A new home for studies of crystal growth and characterisation17
Circumventing a challenging aspect of crystal structure determination from powder diffraction data17
Low-temperature phase transition and high-pressure phase stability of 1H-pyrazole-1-carboxamidine nitrate15
Crystal engineering of co-crystal of nicotinic acid and pyrogallol: an experimental and theoretical electron density analysis15
Zharchikhite, AlF(OH)2: a novel structure type related to α-PbO212
Synthesis and characterization of an organic–inorganic hybrid crystal: 2[Co(en)3](V4O13)·4H2O12
Cs4Ca[Si8O19]: a new mixed tetrahedral–octahedral oxosilicate, its topological features and comparison with other interrupted framework silicates12
A survey of thermal expansion coefficients for organic molecular crystals in the Cambridge Structural Database12
Is it possible to obtain a plausible experimental electronic structure without collecting high-order diffraction data?12
Magnetic structure of the noncentrosymmetric magnet Sr2MnSi2O7 through irreducible representation and magnetic space group analyses11
Mapping high-pressure crystallography in a structural chemistry landscape11
New data on the crystal chemistry of the natural two-layer aluminosilicates latiumite and tuscanite11
Exploring the thermal behaviour of the solvated structures of nifedipine11
Synthesis and structural study of the partially disordered complex hexagonal phase δ1-MnZn9.711
Gladstone–Dale compatibility, electronic polarizability and vibrational spectroscopy of minerals and inorganic compounds with V4+O and V4+O2 vanadyl groups9
Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions9
Contrasting conformational behaviors of molecules XXXI and XXXII in the seventh blind test of crystal structure prediction9
Polymorphism of Pb5(PO4)3OHδ within the LK-99 mixture9
SARAh – web representational analysis9
A new guaninate hydrate K+·C5H4N5O·H2O: crystal structure from 100 to 300 K in a comparison with 2Na+·C5H39
Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol8
Properties and interactions – melting point of tribromobenzene isomers8
Formation of contact and multiple cyclic cassiterite twins in SnO2-based ceramics co-doped with cobalt and niobium oxides8
Correlated disorder and crystal structure of β-VOSO48
Conformational disorder in quercetin dihydrate revealed from ultrahigh-resolution synchrotron diffraction8
Morphotropism in fumarolic mineral-related anhydrous sulfates: novel representatives in A + 2 M 8
Crystal structure solution and high-temperature thermal expansion in NaZr2(PO4)3-type materials7
Molecular structures of two copper complexes with the pharmaceuticals norfloxacin and tinidazole, when powder X-ray diffraction assists multi-domain single-crystal X-ray diffraction7
Crystal structure and doping in synthetic enstatite: an analysis of Li/Fe3+-doped single-crystal samples7
Guidelines for communicating commensurate magnetic structures. A report of the International Union of Crystallography Commission on Magnetic Structures7
Pushing crystallography's frontiers through quantum mechanics7
The physical space model of the Tsai-type quasicrystal7
Effect of pre-rolling aging treatment on evolutions of the microstructure and the texture of aluminium alloy 7005 subjected to heavy cold rolling6
Developing orbital-free quantum crystallography: the local potentials and associated partial charge densities6
A new topological semimetal candidate: SmMnBi26
A rare case of Na/Zn isomorphism in the crystal structure of non-centrosymmetric zincophosphate Na5Zn[Zn(PO4)3]6
Structure stabilization effect of vacancies and entropy in hexagonal WN6
Design and synthesis of diverse Cd2+/Zn2+/Cu2+ coordination polymers tuned by dicarboxylate and auxiliary 1,4-bis(pyridin-4-ylmethyl)piperazine ligands with luminescen6
Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl6] under high pressure6
X-ray constrained wavefunctions based on Hirshfeld atoms. I. Method and review5
How much do molecular shapes matter?5
The seventh blind test highlights exciting developments in crystal structure prediction5
Site-occupancy scheme in disordered Ca3RE2(BO3)4: a dependence on rare-earth (RE) ionic radius5
The influence of chalcogen atom on conformation and phase transition in chalcogenazinoquinolinium monoiodides5
Structures and phase transitions in barium sodium niobate tungsten bronze (BNN)5
Refinement of the crystal structure of fresnoite, Ba2TiSi2O8, from Löhley (Eifel district, Germany); Gladstone–Dale compatibility, electronic polarizability and vibrat5
Quantitative crystal structure analysis in trifluoromethyl- and cyano-substituted N-phenylbenzamides5
Spin-resolved charge density and wavefunction refinements using MOLLYNX: a review5
Response to comment on Properties and interactions – melting point of tribromobenzene isomers5
Three-dimensional electron diffraction on clinkers: the belite α′ H incommensurate modulated structure5
Density functional theory investigation of the phase transition, elastic and thermal characteristics for AuMTe2(M = Ga, In) chalcopyrite compounds4
Analytic description of nanowires II: morphing of regular cross sections for zincblende- and diamond-structures to match arbitrary shapes. Corrigendum4
Hydrogen bonding patterns and C—H...π interactions in the structure of the antiparkinsonian drug (R)-rasagiline mesylate determined using laboratory and synchrotron X-ray powder diffraction dat4
Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study4
Compressibility of structural modulation waves in the chain compounds BaCoX 2O7 (X = As, P): a powder study4
Solid-state electronegativity of atoms: new approaches4
Modulation of the modulated magnetic structure of an Ho i-MAX phase described by a magnetic (3+2)-dimensional superspace group4
Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives4
(Na,Li)3(Cl,OH)[Cu3OAl(PO4)3]: a first salt-inclusion aluminophosphate oxocuprate with a new type of crystal structure4
Morphological control for hollow rod crystals of a photochromic diarylethene on spherulites by surface properties of substrates4
Accurate H-atom parameters for the two polymorphs of L-histidine at 5, 105 and 295 K4
Detailed analysis of deformation potentials with application in orbital-free density functional theory4
Elastic and piezoelectric properties of β-glycine – a quantum crystallography view on intermolecular interactions and a high-pressure phase transition3
Bromine versus chlorine substituent in breathing crystals of a copper(I) coordination compound with a triazolamine Schiff base3
Investigation of polar crystalline materials containing hydrochlorothiazide: electron density distribution and optical properties3
Crystal structure, XANES and charge distribution investigation of krennerite and sylvanite: analysis of Au—Te and Te—Te bonds in Au1–x Ag 3
Concomitant polymorphs of 2-imino-2H-chromene-3-carboxylic acid amide: experimental and quantum chemical study3
A general method for searching for homometric structures3
Crystallization induced by fungi and bacteria3
Polytypism of Ln(SeO3)(HSeO3)·2H2O compounds: synthesis and crystal structure of the first monoclinic modification of Nd(SeO3)(HSeO3)·2H23
Fast crystal growth of amorphous nimesulide: implication of surface effects3
Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug3
Resolving the structure of V3O7·H2O and Mo-substituted V3O7·H2O3
Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates3
Current developments and trends in quantum crystallography3
The role of local heteropolyhedral substitutions in the stoichiometry, topological characteristics and ion-migration paths in the eudialyte-related structures: a quantitative analysis3
A high-pressure single-crystal X-ray diffraction study of potassium guaninate hydrate, K+·C5H4N5O·H2O3
A contribution to the crystal chemistry and topology of organic thiosulfates: bis(1-methylpiperazinium)·S2O3·H2O versus 1-methylpiperazinediium·S2O3
Ultrasound-assisted synthesis of a Eu3+-functionalized ZnII coordination polymer as a fluorescent dual detection probe for highly sensitive recognition of HgII and 3
N-Representable one-electron reduced density matrices reconstruction at non-zero temperatures3
A previously unknown cyclic alkanolamine and molecular ranking using the pair distribution function3
Effect of nano-SiC doping on the structure and superconducting properties of Mg(B1–x C x )23
Structural studies of N-(methoxysalicylidene)-fluoroaniline, N-(methoxysalicylidene)-chloroaniline and N-(methoxysalicylidene)-bromoaniline derivatives3
A comparison of the isostructural [Co(NH3)5NO2]XNO3 and [Co(NH3)5ONO]XNO3, X = Cl or Br3
1-Allyl-4-hydroxy-2,2-dioxo-N-(4-methoxyphenyl)-1H-2λ6,1-benzothiazine-3-carboxamide: polymorphic transition due to grinding with the loss of the biological activity3
Application of the method for visualization of noncovalent interactions in conformational polymorphs of four organic acids3
Czochralski growth of mixed cubic sesquioxide crystals in the ternary system Lu2O3–Sc2O3–Y2O33
Analytic description of nanowires II: morphing of regular cross sections for zincblende- and diamond-structures to match arbitrary shapes3
The effect of hydrostatic compression on the crystal structure of glycinium phosphite3
N-Iodosaccharin–pyridine co-crystal system under pressure: experimental evidence of reversible twinning2
Comparative study of conventional and synchrotron X-ray electron densities on molecular crystals2
Predicting co-crystal structures of N-halide phthalimides with 3,5-dimethylpyridine2
Can the results of quantum refinement be improved with a continuum-solvation model?2
Principles of Inorganic Materials Design, third edition. By John N. Lalena, David A. Cleary, Olivier B. M. Hardouin Duparc. Wiley, 2020. Hardcover, pp. 720. Price EUR 166.70. ISBN 978-1-119-4862
Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. Part III: partitioning into torsional groups2
Computational analysis tools for magnetic structures in the Bilbao Crystallographic Server2
Following the guidelines for communicating commensurate magnetic structures: real case examples2
Structures of Ca5(VO4)3Cl and Ca4.78(1)Na0.22(PO4)3Cl0.78: positions of channel anions and repulsion on the anio2
Polymorph sampling with coupling to extended variables: enhanced sampling of polymorph energy landscapes and free energy perturbation of polymorph ensembles2
Efficient modulation of a barium metal–organic framework using amino acids2
Oxonium trans-bis(oxalato)rhodate and related sodium salts: a rare example of crystalline complex acid2
From `crystallographic accuracy' to `thermodynamic accuracy': a redetermination of the crystal structure of calcium atorvastatin trihydrate (Lipitor®)2
Electronic structure of (MePh3P)2[NiII(bdtCl2)2]·2(CH3)2SO and (MePh3P)[NiIII(bdtCl2)2
Pressure-induced structural phase transitions in bismuth tungstate Bi2WO62
Proton tautomerism in 5-dimethylaminomethylidene-4-(o-,m-,p-hydroxyphenyl)amino-1,3-thiazol-2(5H)-ones: synthesis, crystal structure and spectroscopic studies2
Structural and magnetic properties of β-Li2IrO3 after grazing-angle focused ion beam thinning2
Computation screening for incorrectly determined cocrystal structures2
Crystal structure and hyperfine interactions of delafossite (CuFeO2) synthesized hydrothermally2
The seventh blind test of crystal structure prediction: structure ranking methods2
Structure of the high-temperature phase of caesium nitrate – the importance of high-resolution data2
Quo vadis, quantum crystallography?2
Hydrogen-bond directionality and symmetry in [C(O)NH](N)2P(O)-based structures: a comparison between X-ray crystallography data and neutron-normalized values, and evaluation of reliability2
Analytical description of nanowires. I. Regular cross sections for zincblende and diamond structures. Corrigendum2
Learning from approximate periodic symmetry in organic P1 structures2
Structural and magnetic properties of Y3(GaAlFe)5O12 liquid-phase epitaxy films with low ferromagnetic resonance losses2
The study of mineral behavior at low and high temperatures and their properties using a combination of different methods has not become routine yet2
Study on the vertical Bridgman method of melt-grown CsPbBr3 single crystals for nuclear radiation detection2
A four-dimensional model for the Ba–Ti–O dodecagonal quasicrystal2
Incommensurately modulated crystal structure of α′ (O′3)-type sodium cobalt oxide Na x CoO2 (x ∼ 0.78)2
The influence of refinement strategies on the wavefunctions derived from an experiment2
Bone hierarchical structure: spatial variation across length scales2
Substitutional/positional disorder of biguanide and guanylurea in the structure of a decavanadate complex [(Bg)(HV10O28 5−)]0.4[(HGU+2
Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design2
Effect of synchrotron X-ray radiation damage on phase transitions in coordination polymers at high pressure1
Synthesis, crystal structure and phase transitions of novel hybrid perovskite: bis(1,2-diaminopropane) di-μ-chloro-bis[diaquadichloromanganate(II)] dichloride1
X-ray restrained extremely localized molecular orbitals for the embedding of quantum mechanical calculations1
Magnetic space groups versus representation analysis in the investigation of magnetic structures: the happy end of a strained relationship1
Structural studies of hydrated rare earth nitrates within the stereoatomic model of crystal structures1
Ferromagnetoelectric phases of hexaferrites: a group-theoretical analysis1
A short note on the use of irreducible representations for tilted octahedra in perovskites1
Crystallography meets orbital-free DFT – two-pronged approach towards chemical bonding characteristics in chemical bonding analysis1
Structure correlation and dynamics in crystals – a tribute to Hans-Beat Bürgi1
Hans-Beat Bürgi in Strasbourg – the story of an encounter1
New insights into the magnetism and magnetic structure of LuCrO3 perovskite1
Synthesis, chiral crystal structure, and magnetic properties of Ba3Ga2O5Cl21
Preparation and crystallographic characterization of 1H-tetrazole/NaClO4 energetic cocrystal1
Obtaining diffuse scattering patterns from computer simulations – a retrospective1
Structural changes in Rochelle salt on phase transitions revisited in a multi-temperature single-crystal X-ray diffraction study1
Exploring new belousovite-related zinc and cadmium alkali sulfate halides: synthesis and structural variability1
Tailoring the dimensionality of metal complexes via ligand modifications1
A recapitulation of magnetic space groups and their UNI symbols1
Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors1
Pyrite contact twins1
Atypical phase transition, twinning and ferroelastic domain structure in bis(ethylenediammonium) tetrabromozincate(II) bromide, [NH3(CH2)2NH3]2[Z1
Analysis of diffuse scattering in electron diffraction data for the crystal structure determination of Pigment Orange 13, C32H24Cl2N8O21
Competition of interactions and a new high-temperature phase of selenourea1
Determining magnetic structures in GSAS-II using the Bilbao Crystallographic Server tool k-SUBGROUPSMAG1
Anion substitution and influence of sulfur on the crystal structures, phase transitions, and electronic properties of mixed TiO2/TiS2 compounds1
Chalcogen Chemistry: Fundamentals and Applications. Edited by Vito Lippolis, Claudio Santi, Eder J. Lenardão and Antonio L. Braga. Royal Society of Chemistry, 2023. Hardcover. Pp. 728. Price EU1
Asymmetric rotations and dimerization driven by normal to modulated phase transition in 4-biphenylcarboxy coupledL-phenylalaninate1
Crystal structure and compressibility of magnesium chloride heptahydrate found under high pressure1
Single-crystal-to-single-crystal phase transition of 18β-glycyrrhetinic acid isopropyl ester1
Solid-state multinuclear magnetic resonance and X-ray crystallographic investigation of the phosphorus...iodine halogen bond in a bis(dicyclohexylphenylphosphine)(1,6-diiodoperfluorohexane) cocrystal1
Incommensurate magnetic structure of CrAs at low temperatures and high pressures1
Engineering the band gap and optical properties of a two-dimensional molybdenum carbon fluoride MXene1
Effect of a halogen bond on the crystal structure of terphenyldicarboxylic acid derivatives1
Direct interpretation of the X-ray and neutron three-dimensional difference pair distribution functions (3D-ΔPDFs) of yttria-stabilized zirconia1
Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands1
1D and 2D coordination polymers with a new rigid chelating linker: diacetylenedisalicylic acid1
Crystal structure of Z-DNA in complex with the polyamine putrescine and potassium cations at ultra-high resolution1
Magnetic structures in R 5Pt2In4 (R = Tb–Tm) investigated by neutron powder diffraction1
Low-temperature investigation of natural iron-rich oxoborates vonsenite and hulsite: thermal deformations of crystal structure, strong negative thermal expansion and cascades of magnetic transitions1
π-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysis1
The classification of 1D `perovskites'1
Features of the crystal structure and surface of superprotonic conductor caesium hydrogen sulfate phosphate1
Rearrangements in the multiverse1
In data we trust: X-ray diffraction experiments for charge density investigations1
Synthesis and structural characterization of a new dinuclear platinum(III) complex, [Pt2Cl4(NH3)2{μ-HN=C(O)But}2]1
The bond valence model as a prospective approach: examination of the crystal structures of copper chalcogenides with Cu bond valence excess1
The varying temperature- and pressure-induced phase transition pathways in hybrid improper ferroelectric Sr3Sn2O71
Synthesis and properties of Sr2La2NiW2O12, a new S = 1 triangular lattice magnet1
Order–disorder (OD) polytypism of K3FeTe2O8(OH)2(H2O)1+x 1
Supramolecular architectures in multicomponent crystals of imidazole-based drugs and trithiocyanuric acid1
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