Gurbanov Atash V, Hökelek Tuncer, Mammadova Gunay Z, Hasanov Khudayar I, Javadzade Tahir A, Belay Alebel N
Excellence Center, Baku State University, Z. Xalilov Str. 23, Az 1148 Baku, Azerbaijan.
Hacettepe University, Department of Physics, 06800 Beytepe-Ankara, Türkiye.
Acta Crystallogr E Crystallogr Commun. 2025 Feb 20;81(Pt 3):252-256. doi: 10.1107/S2056989025001379. eCollection 2025 Mar 1.
The asymmetric unit of the title salt, CHFNSe·Cl, contains one planar 4-fluoro-benzo[][1,2,5]selena-diazol-1-ium mol-ecular cation and a chloride anion. In the crystal, inter-molecular N-H⋯Cl hydrogen bonds link the 4-fluoro-benzo[][1,2,5]selena-diazol-1-ium mol-ecules, which are arranged in parallel layers along (104), to the chloride anions. The cationic layers, in turn, are stacked along [001]. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯Cl/Cl⋯H (22.6%), H⋯F/F⋯H (13.9%), H⋯N/N⋯H (11.9%), H⋯C/C⋯H (10.2%) and H⋯H (7.7%) inter-actions. The volume of the crystal voids and the percentage of free space were calculated to be 44.80 Å and 5.91%, showing that there is no large cavity in the crystal packing.
标题盐CHFNSe·Cl的不对称单元包含一个平面的4-氟苯并[][1,2,5]硒二唑-1-鎓分子阳离子和一个氯离子阴离子。在晶体中，分子间的N-H⋯Cl氢键将沿(104)方向排列成平行层的4-氟苯并[][1,2,5]硒二唑-1-鎓分子与氯离子阴离子相连。阳离子层则沿[001]方向堆叠。对晶体结构的 Hirshfeld 表面分析表明，晶体堆积中最重要的贡献来自H⋯Cl/Cl⋯H（22.6%）、H⋯F/F⋯H（13.9%）、H⋯N/N⋯H（11.9%）、H⋯C/C⋯H（10.2%）和H⋯H（7.7%）相互作用。计算得到晶体空隙的体积和自由空间的百分比分别为44.80 Å和5.91%，表明晶体堆积中不存在大的空洞。
