Information card for entry 2312553

Structure parameters

• Chemical name: 4-Cyano-<i>N</i>-(4-cyanobenzyl)pyridinium bromide
• Formula: C14 H10 Br N3
• Calculated formula: C14 H10 Br N3
• Title of publication: Crystal structure and Hirshfeld surface analysis of two iHOFs based on CH...NC hydrogen bonding.
• Authors of publication: Qin, Qiaoqi; Liu, Jiamin; Luan, Xinyu; Xu, Jianqiao; Jiang, Long
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 8
• a: 8.7734 ± 0.0004 Å
• b: 7.0554 ± 0.0003 Å
• c: 19.7544 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1222.79 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes