2019
DOI: 10.3390/cryst9090478
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Abstract: Intermolecular interactions of organic, inorganic, and organometallic compounds are the key to many composition-structure and structure-property networks. In this review, some of these relations and the tools developed by the Cambridge Crystallographic Data Center (CCDC) to analyze them and design solid forms with desired properties are described. The potential of studies supported by the Cambridge Structural Database (CSD)-Materials tools for investigation of dynamic processes in crystals, for analysis of bio… Show more

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Cited by 30 publications
(12 citation statements)
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References 313 publications
(395 reference statements)
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“…For three of the four neighbors, the average deviation of non-hydrogen atoms is less than 0.1 Å, and only the disposition of the acceptor of H-bonding towards the oxygen atom of the amide group differs for the two polymorphs ( Figure 3 a). Comparison of two crystal structures using the ”Crystal Packing Similarity” tool [ 25 , 26 ] indicates clusters of seven molecules with an average deviation of non-hydrogen atoms of 0.08 Å only ( Figure 3 b) connected through H-bonds, C-H...O and C-H...F interactions. The H-bonded chains formed by N-H...N interactions are packed parallel to the distance between their meanplanes equal to 3.17–3.31 Å ( Figure 3 c).…”
Section: Resultsmentioning
confidence: 99%
“…These scatterplots are then converted into scaled density maps, which are combined for the whole molecule, resulting in different contour surfaces. Plotting contour surfaces shows the probability of an interaction at a certain grid-point with respect to random chance [ 64 , 65 ]. 3D visualization of how the probability of HB and XB interactions affects the overall packing in the crystal structure of compound ( VI ), which has been selected as a representative example, as depicted in Figure 7 .…”
Section: Resultsmentioning
confidence: 99%
“…The discussed cations can act as donors of two hydrogen bonds and, theoretically, acceptors of three H-bonds (through O(1), N (2) and N(3) atoms). However, the Full Interaction Maps tool [21,22] implemented within the Mercury 2020.1 package [23] undoubtedly indicates the "inertness" of this cation as an acceptor of H-bonds (Figure 3). A monocarboxylate can only be an acceptor of 2-4 H-bonds.…”
Section: X-ray Diffractionmentioning
confidence: 99%
“…The role of other interactions and differences in crystal packing of the polymorphs can be visualized using the Crystal Packing Similarity tool of the Mercury package [35] as described in Refs. [36,37]. On Figure 3 the triclinic (green) and the monoclinic P (blue) polymorphs were compared with the monoclinic C (red) one.…”
Section: Solid-state Potocycloaddition Reaction 1 →mentioning
confidence: 99%
“…In addition, when the crystal structure is disordered, as reported for some polymorphic transitions [11,19,20], the theoretical simulations become more complicated. Therefore, the inductive approach, i.e., obtaining knowledge from data [21], can be applied to increase our understanding, and design polymorphic transitions, of molecular crystals.…”
Section: Introductionmentioning
confidence: 99%