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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Design of Cocrystals for Molecules with Limited Hydrogen Bonding Functionalities: Propyphenazone as a Model System
TL;DR: In this article, the authors report eight new cocrystals with an analgesic drug, propyphenazone, which belongs to a family of compounds that possess limited or no hydrogen bonding functionality.
Journal ArticleDOI
Synthesis, crystal structure, DFT calculations, Hirshfeld surface analysis, energy frameworks, molecular dynamics and docking studies of novel isoxazolequinoxaline derivative (IZQ) as anti-cancer drug
Nadeem Abad,Hamdi Hamid Sallam,Hamdi Hamid Sallam,Fares Hezam Al-Ostoot,Hussien Ahmed Khamees,Sultan A. Al-horaibi,Sridhar M. A,Shaukath Ara Khanum,Mahendra Madegowda,Mohamed El Hafi,Joel T. Mague,El Mokhtar Essassi,Youssef Ramli +12 more
TL;DR: In this paper, a new isoxazolquinoxalin (IZQ) 3-phenyl-1-((3-(p-tolyl)-4,5-dihydroisox-azol-5yl)methyl)quinoxinoxalin-2(1H)-one (5) has been synthesized with good yield by stirring the compounds of 1-allyl-3-PNoxalin(1)-phenylquinoxal-2-1H-one (3, 38mmol), and (E)-
Journal ArticleDOI
Prospects for mineralogy on Titan
Helen E. Maynard-Casely,Morgan L. Cable,Michael Malaska,Tuan H. Vu,Mathieu Choukroun,Robert Hodyss +5 more
TL;DR: In this article, the potential minerals that would be expected to form on the surface and subsurface of Titan from these molecular solids were classified using intermolecular interactions.
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Nanobeam precession-assisted 3D electron diffraction reveals a new polymorph of hen egg-white lysozyme
Arianna Lanza,Eleonora Margheritis,Enrico Mugnaioli,Valentina Cappello,Gianpiero Garau,Mauro Gemmi +5 more
TL;DR: In this paper, the first new protein structure determined by 3D electron diffraction data is presented: a previously unobserved polymorph of hen egg-white lysozyme, which grows as needle-shaped submicrometric crystals simply by vapor diffusion starting from previously reported crystallization conditions.
Journal ArticleDOI
Preparation and structural, spectroscopic, thermal, and electrochemical characterizations of iron(III) compounds containing dipicolinate and 2-aminopyrimidine or acridine
TL;DR: Two new iron(III) compounds, (Hamp)[Fe(pydc)2] · 2H2O (1) and (Hacr[Fe( pydc2]µ)µ, have been synthesized and their molecular and crystal structures were determined by X-ray crystal structure analysis and their thermal stability by TGA/DTA methods as mentioned in this paper.
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.