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Information card for entry 2312553
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Coordinates | 2312553.cif |
---|---|
Structure factors | 2312553.hkl |
Original IUCr paper | HTML |
Chemical name | 4-Cyano-<i>N</i>-(4-cyanobenzyl)pyridinium bromide |
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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 Å3 |
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 |
Revision | Date | Message | Files |
---|---|---|---|
293406 (current) | 2024-07-13 | cif/ hkl/ Adding structures of 2312553, 2312554 via cif-deposit CGI script. |
2312553.cif 2312553.hkl |
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Users of the data should acknowledge the original authors of the
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