Results 41 to 50 of about 579,058 (319)
Some more space-group corrections [PDF]
, 2014 A survey of approximately 100 000 entries in recent releases of the Cambridge Structural Database (CSD) has uncovered 156 crystal structures that were apparently described in inappropriate space groups.
Henling, Lawrence M., Marsh, Richard E.
core +1 more source
Data to knowledge: how to get meaning from your result
IUCrJ, 2015 Structural and functional studies require the development of sophisticated `Big Data' technologies and software to increase the knowledge derived and ensure reproducibility of the data.
Helen M. Berman +10 more
doaj +1 more source
Enabling efficient exploration of metal–organic frameworks in the Cambridge Structural Database
, 2020 As the Cambridge Structural Database reaches a record number of one million deposited structures in 2019, the metal–organic frameworks (MOFs) community sees its own pool of synthesised structures continue to grow to almost 100 000 entries. The increasing
Aurelia Li +3 more
semanticscholar +1 more source
Some thoughts on choosing the correct space group [PDF]
, 1995 Some problems that may lead to incorrect assignments of space group are identified and discussed, and some suggestions for avoiding these problems are made.
Marsh, Richard E.
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Molecules, 2017 In this manuscript, we combined ab initio calculations (RI-MP2/def2-TZVPD level of theory) and a search in the CSD (Cambridge Structural Database) to analyze the influence of aromatic substitution in charge-assisted multivalent halogen bonding complexes.
Antonio Bauzá +2 more
doaj +1 more source
Metal-ligand bond lengths and strengths: are they correlated? A detailed CSD analysis [PDF]
, 2013 Structure data on metal-alkoxides, metal-alcohol, metal-carboxylates, metal-carboxylic acid, metal-azolate and metal-azole coordination compounds from the Cambridge Structural Database (CSD) were analysed in terms of bond lengths.
Nimmermark, Anders +2 more
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Hydrogen-bonding interactions in the crystalline-phase structures of cinnamic acid derivatives [PDF]
, 1999 Secondary interactions responsible for the crystalline-phase structures of various cinnamic acids and cinnamic acid esters drawn from the Cambridge Structural Database were studied with the help of the Cerius package implemented on an SGI workstation ...
Pálinkó, István
core +1 more source
IUCrJ, 2019 The interoperability of chemical and biological crystallographic data is a key challenge to research and its application to pharmaceutical design. Research attempting to combine data from the two disciplines, small-molecule or chemical crystallography ...
Alice Brink, John R. Helliwell
doaj +1 more source
Crystals, 2023 The Cambridge Structural Database has been surveyed for crystals featuring organo-Hg···S secondary-bonding interactions within supramolecular aggregates.
Edward R. T. Tiekink
doaj +1 more source
Bond length of perchlorate at different temperatures: X-ray and neutron comparison. [PDF]
, 2020 The averages (average deviations from the mean are given in square brackets) of uncorrected Cl-O bond distances in a perchlorate anion from an X-ray diffraction analysis of (N-{2-[bis(pyridin-2-ylmethyl)amino]ethyl}pyridine-2-carboxamidato)(nitric oxide ...
Olmstead, Marilyn M
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