A million crystal structures: The whole is greater than the sum of its parts
R Taylor, PA Wood - Chemical reviews, 2019 - ACS Publications
The founding in 1965 of what is now called the Cambridge Structural Database (CSD) has
reaped dividends in numerous and diverse areas of chemical research. Each of the million …
reaped dividends in numerous and diverse areas of chemical research. Each of the million …
Intermolecular interactions of organic fluorine seen in perspective
In this study, we have assessed the influence that different types of fluorine interactions have
on how molecules pack. This was done by taking each type of interaction in turn and …
on how molecules pack. This was done by taking each type of interaction in turn and …
Intermolecular interactions in crystalline 1-(adamantane-1-carbonyl)-3-substituted thioureas with Hirshfeld surface analysis
The conformationally congested species 1-(adamantane-1-carbonyl)-3-(2, 4, 6-
trimethylphenyl) thiourea has been prepared and fully characterized by elemental analyses …
trimethylphenyl) thiourea has been prepared and fully characterized by elemental analyses …
Intermolecular interactions in antipyrine-like derivatives 2-halo-N-(1, 5-dimethyl-3-oxo-2-phenyl-2, 3-dihydro-1 H-pyrazol-4-yl) benzamides: X-ray structure, Hirshfeld …
The synthesis, X-ray structure characterization, Hirshfeld surface analysis and DFT
calculations of two new antipyrine derivatives are reported herein. Particularly, 2-bromo-N …
calculations of two new antipyrine derivatives are reported herein. Particularly, 2-bromo-N …
Supramolecular architecture constructed from the hemidirected lead (II) complex with N'-(4-hydroxybenzylidene) isonicotinohydrazide
In this work we have directed our attention to the N'-(4-hydroxybenzylidene)
isonicotinohydrazide (HL) as a linker for the production of a Pb (II) extended structure. As a …
isonicotinohydrazide (HL) as a linker for the production of a Pb (II) extended structure. As a …
Exploring weak intermolecular interactions in thiocyanate-bonded Zn (II) and Cd (II) complexes with methylimidazole: crystal structures, Hirshfeld surface analysis and …
Four new thiocyanate-Zn (II) and-Cd (II) complexes with 1-methylimidazole (1-MeIm) and 2-
methylimidazole (2-MeIm), namely, Zn (1-MeIm) 2 (SCN) 2 (1), Zn (2-MeIm) 2 (SCN) 2 (2) …
methylimidazole (2-MeIm), namely, Zn (1-MeIm) 2 (SCN) 2 (1), Zn (2-MeIm) 2 (SCN) 2 (2) …
[HTML][HTML] Deciphering the driving forces in crystal packing by analysis of electrostatic energies and contact enrichment ratios
C Jelsch, Y Bibila Mayaya Bisseyou - IUCrJ, 2023 - scripts.iucr.org
Hirshfeld surface analysis is a widely used tool for identifying the types of intermolecular
contacts that contribute most significantly to crystal packing stabilization. One useful metric …
contacts that contribute most significantly to crystal packing stabilization. One useful metric …
Synthesis, structural characterization, antibacterial activity, DFT computational studies and thermal analysis of two new thiocyanate compounds based on 1 …
C Gharbi, B Toumi, S Soudani, F Lefebvre… - Journal of Molecular …, 2022 - Elsevier
Abstract Two hybrid materials,(HPhPip) 2 [Co (NCS) 4](I) and (HPhPip)(NCS)• PhPip (II),
were grown using the slow evaporation method. The characterization of both compounds …
were grown using the slow evaporation method. The characterization of both compounds …
Development of new L-Serine Squarate single crystal: Growth, structure, Hirshfeld surface analysis with enrichment ratio of atomic contacts
Novel organic L‑serine squarate acid single crystals [LSSQ] have been grown by slow
evaporation solution technique. The molecular structure for LSSQ crystal has been …
evaporation solution technique. The molecular structure for LSSQ crystal has been …
Identifying intermolecular atom⋯ atom interactions that are not just bonding but also competitive
R Taylor - CrystEngComm, 2020 - pubs.rsc.org
Bader's atoms-in-molecules theory holds that a bond path between an atom pair indicates a
bonded interaction, including when the interaction is intermolecular. There is now …
bonded interaction, including when the interaction is intermolecular. There is now …