The title compound, CHNO, crystallizes in the triclinic space group with two mol-ecules in a unit cell. The two pyrrole rings are essentially planar (r.m.s. deviation = 0.002 Å) and they form a dihedral angle of 81.24 (10)° with each other. The crystal packing is stabilized by C-H⋯π inter-actions and π-π stacking inter-actions, forming a three-dimensional network. The Hirshfeld surface analysis and two-dimensional fingerprint plots reveal that the most important contributions for the crystal packing are from H⋯H (74.3%), C⋯H/H⋯C (11.5%) and O⋯H/H⋯O (9.1%) contacts.
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http://dx.doi.org/10.1107/S2056989020014966 | DOI Listing |
Chem Sci
December 2024
Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China Hefei Anhui 230026 China
The packing of organic molecular crystals is often dominated by weak non-covalent interactions, making their rearrangement under external stimuli challenging to understand. We investigate a pressure-induced single-crystal-to-single-crystal (SCSC) transformation between two polymorphs of 2,4,5-triiodo-1-imidazole using machine learning potentials. This process involves the rearrangement of halogen and hydrogen bonds combined with proton transfer within a complex solid-state system.
View Article and Find Full Text PDFAdv Sci (Weinh)
January 2025
Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, 34141, Republic of Korea.
Non-close-packed crystalline arrays of colloidal particles in an elastic matrix exhibit mechanochromism. However, small interparticle distances often limit the range of reversible color shifts and reduce reflectivity during a blueshift. A straightforward, reproducible strategy using matrix swelling to increase interparticle distance and improve mechanochromic performance is presented.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
January 2025
Department of Chemistry United States Air Force Academy,Colorado Springs CO 80840 USA.
In the title compound, CHFO, a central -hybridized carbon atom is decorated with three hepta-fluoro-2-meth-yloxy(cyclo-pent-1-ene) arms and a methyl group. The primary packing is determined by C-F⋯F-C inter-actions, forming [001] chains, which are consolidated weaker C-F⋯F-C and C-H⋯F-C contacts. A Hirshfeld surface analysis was conducted to aid in the visualization of these various influences on the packing: this revealed that the largest contribution to the surface contacts arises from F⋯F inter-actions (53.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
January 2025
The title compound, [Cu(CHO)(CHN)], crystallizes in the ortho-rhom-bic space group . In the crystal structure, the Cu ion is coordinated by two acetyl-acetonate ligands and one 2-amino-1-methyl-1-benzimidazole ligand. The crystal structure features intra-molecular N-H⋯O and inter-molecular N-H⋯O hydrogen bonds, which contribute to the overall cohesion of the crystal.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
January 2025
Department of Chemistry, Taras Shevchenko National University of Kyiv, Volodymyrska str. 64/13, 01601 Kyiv, Ukraine.
The title compound, {(CHNO)[SnBr]} , is a layered hybrid perovskite crystallizing in the monoclinic space group 2/. The asymmetric unit consists of one HC-O-NH -CH cation (MeHA), one Sn atom located on a twofold rotation axis, and two Br atoms. The Sn atom has a distorted octa-hedral coordination environment formed by the bromido ligands.
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