Journal ArticleDOI
Mercury CSD 2.0 – new features for the visualization and investigation of crystal structures
Clare F. Macrae,Ian J. Bruno,James A. Chisholm,Paul R. Edgington,Patrick McCabe,Elna Pidcock,Lucia Rodriguez-Monge,Robin Taylor,Jacco van de Streek,Peter A. Wood +9 more
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TLDR
Mercury as discussed by the authors is a crystal structure visualization tool that allows highly customizable searching of structural databases for intermolecular interaction motifs and packing patterns, as well as the ability to perform packing similarity calculations between structures containing the same compound.Abstract:
The program Mercury, developed by the Cambridge Crystallographic Data Centre, is designed primarily as a crystal structure visualization tool. A new module of functionality has been produced, called the Materials Module, which allows highly customizable searching of structural databases for intermolecular interaction motifs and packing patterns. This new module also includes the ability to perform packing similarity calculations between structures containing the same compound. In addition to the Materials Module, a range of further enhancements to Mercury has been added in this latest release, including void visualization and links to ConQuest, Mogul and IsoStar.read more
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Phosphorescent C∧C* Cyclometalated PtII Dibenzofuranyl-NHC Complexes – An Auxiliary Ligand Study
Alexander Tronnier,Nicole Nischan,Stefan Metz,Gerhard Wagenblast,Ingo Münster,Thomas Strassner +5 more
TL;DR: In this article, the photophysical properties of seven new PtII complexes containing a chelating NHC dibenzofuranyl ligand (3-methyl-1-dibenzo[b,d]furan-4-ylimidazole) were investigated.
Journal ArticleDOI
Solubility improvement of epalrestat by layered structure formation via cocrystallization
Okky Dwichandra Putra,Okky Dwichandra Putra,Daiki Umeda,Yuda Prasetya Nugraha,Takayuki Furuishi,Hiromasa Nagase,Kaori Fukuzawa,Hidehiro Uekusa,Etsuo Yonemochi +8 more
TL;DR: In this paper, the authors used powder X-ray diffraction and infrared spectroscopy to determine the structure of epalrestat's cocrystal using single crystal structure analysis, and evaluated physicochemical properties such as solubility, dissolution rate, and physical stability.
Journal ArticleDOI
Quantitative crystal structure analysis of 1,3,4-thiadiazole derivatives
TL;DR: A series of biologically active 2-benzamido-5-(4-fluoro-3-phenoxyphenyl)-1,3,4-thiadiazoles derivatives have been synthesized and their crystal structures have been studied with systematic variations in the functional group at the para position of the benzamido ring as mentioned in this paper.
Journal ArticleDOI
Steady‐State and Pseudo‐Steady‐State Photocrystallographic Studies on Linkage Isomers of [Ni(Et4dien)(η2‐O,ON)(η1‐NO2)]: Identification of a New Linkage Isomer
Lauren E. Hatcher,Jeppe Christensen,Michelle L. Hamilton,José Trincão,David R. Allan,Mark R. Warren,Ian P. Clarke,Michael Towrie,Sara Fuertes,Charles C. Wilson,Christopher H. Woodall,Paul R. Raithby,Paul R. Raithby +12 more
TL;DR: Pseudo-steady-state experiments show the production of a previously unobserved, exo-nitrito-(η(1)-ONO) linkage isomer only at temperatures close to the metastable limit, considered to be a transient excited-state species.
Journal ArticleDOI
Electron Density and Dielectric Properties of Highly Porous MOFs: Binding and Mobility of Guest Molecules in Cu3(BTC)2 and Zn3(BTC)2.
TL;DR: Comparison with calculated static-dielectric constant and atomic polarizabilities of the material has allowed for evaluating building blocks' contribution to the overall property, paving the way for reverse crystal engineering of these species.
References
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Journal ArticleDOI
Patterns in Hydrogen Bonding: Functionality and Graph Set Analysis in Crystals
TL;DR: In this article, a review of the most promising systematic approaches to resolving this enigma was initially developed by the late M. C. Etter, who applied graph theory to recognize, and then utilize, patterns of hydrogen bonding for the understanding and design of molecular crystals.
Journal ArticleDOI
Mercury: visualization and analysis of crystal structures
Clare F. Macrae,Paul R. Edgington,Patrick McCabe,Elna Pidcock,Greg P. Shields,Robin Taylor,Matthew Towler,Jacco van de Streek +7 more
TL;DR: Mercury as discussed by the authors is a crystal structure visualization program that allows to display multiple structures simultaneously and overlay them, which can be used for comparison between crystal structures and to overlay them in a table or spreadsheets.
Journal ArticleDOI
Retrieval of Crystallographically-Derived Molecular Geometry Information
Ian J. Bruno,Jason C. Cole,Magnus Kessler,Jie Luo,W. D. Sam Motherwell,Lucy H. Purkis,Barry Smith,Robin Taylor,Richard I. Cooper,Stephanie E. Harris,A. Guy Orpen +10 more
TL;DR: Validation experiments indicate that, with rare exceptions, search results afford precise and unbiased estimates of molecular geometrical preferences.
Journal ArticleDOI
IsoStar: A library of information about nonbonded interactions
TL;DR: Crystallographic and theoretical data on intermolecular nonbonded interactions have been gathered together in a computerised library (’IsoStar‘) and show that there is great variability in the geometrical preferences of different types of hydrogen bonds.
Journal ArticleDOI
COMPACK: a program for identifying crystal structure similarity using distances
TL;DR: In this article, the relative position and orientation of molecules are captured using interatomic distances, which provide a representation of structure that avoids the use of space-group and cell information, and can be used to determine whether two crystal structures are the same to within specified tolerances.