Reaction of 2,5-bis-(pyridin-2-yl)-1,3,4-thia-diazole and sodium azide with nickel(II) triflate yielded the mononuclear title complex, [Ni(N3)2(C12H8N4S)2]. The Ni(II) ion is located on a centre of symmetry and is octa-hedrally coordinated by four N atoms of the two bidentate heterocyclic ligands in the equatorial plane. The axial positions are occupied by the N atoms of two almost linear azide ions [N-N-N = 178.8 (2)°]. The thia-diazole and pyridine rings of the heterocyclic ligand are almost coplanar, with a maximum deviation from the mean plane of 0.0802 (9) Å. The cohesion of the crystal structure is ensured by π-π inter-actions between parallel pyridine rings of neighbouring mol-ecules [centroid-to-centroid distance = 3.6413 (14) Å], leading to a layered arrangement of the mol-ecules parallel to (001).
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http://dx.doi.org/10.1107/S2056989015000201 | DOI Listing |
iScience
January 2025
School of Physics and Electronic Engineering, Jiangsu University, Zhenjiang, Jiangsu 212013, P.R. China.
Efficiently generating energetically stable crystal structures has long been a challenge in material design, primarily due to the immense arrangement of atoms in a crystal lattice. To facilitate the discovery of stable materials, we present a framework for the generation of synthesizable materials leveraging a point cloud representation to encode intricate structural information. At the heart of this framework lies the introduction of a diffusion model as its foundational pillar.
View Article and Find Full Text PDFCurr Res Struct Biol
June 2025
The College of Health Humanities, Jinzhou Medical University, Jinzhou, 121001, China.
The change in the three-dimensional (3D) structure of a protein can affect its own function or interaction with other protein(s), which may lead to disease(s). Gene mutations, especially missense mutations, are the main cause of changes in protein structure. Due to the lack of protein crystal structure data, about three-quarters of human mutant proteins cannot be predicted or accurately predicted, and the pathogenicity of missense mutations can only be indirectly evaluated by evolutionary conservation.
View Article and Find Full Text PDFACS Omega
January 2025
Applied Chemistry and Environment Laboratory, Applied Bioorganic Chemistry Team, Faculty of Science, Ibn Zohr University, Agadir 80000, Morocco.
The goal of this study was to synthesize and evaluate new antimicrobial compounds. We specifically focused on the development of 2,5-disubstituted tetrazole derivatives containing the O-methyl-2,3-O-isopropylidene-(D)-ribofuranoside groups through N-alkylation reactions. The synthesized compounds were characterized using H and C nuclear magnetic resonance (NMR) spectroscopy.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
School of Materials and Energy, University of Electronic Science and Technology of China, Chengdu 611731, Sichuan, China.
The structural stability of the energetic material 2,2',4,4',6,6'-hexanitrostilbene (-HNS) under high pressure is critical for optimizing its detonation performance and low sensitivity. However, its structural response to external pressure has not been sufficiently investigated. In this study, high-pressure single-crystal X-ray diffraction data of -HNS demonstrate that the sample exhibits pronounced anisotropic strain, demonstrating an unusual negative linear compressibility (NLC) along the axis, with a coefficient of -4.
View Article and Find Full Text PDFDalton Trans
January 2025
Hebei Center for New Inorganic Optoelectronic Nanomaterial Research, Hebei Key Laboratory of Heterocyclic Compounds, College of Chemical Engineering and Materials, Handan University, Handan 056002, P. R. China.
The isolation of a stable persistent carbazole-stabilized boron-centered monoradical anion 1˙, which has a high spin density at the B atom, has been reported. It is characterized using the crystal structure and UV-vis absorption spectrum, as well as electron paramagnetic resonance spectroscopy. Interestingly, the B-N bond was activated by the boron-centered radical anion 1˙, which had not been reported before.
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