Information card for entry 2222239

Structure parameters

• Chemical name: 1-(4-Cyanobenzyl)-4-methylpyridinium bromide
• Formula: C14 H13 Br N2
• Calculated formula: C14 H13 Br N2
• SMILES: [Br-].C(#N)c1ccc(cc1)C[n+]1ccc(cc1)C
• Title of publication: 1-(4-Cyanobenzyl)-4-methylpyridinium bromide
• Authors of publication: Chen, Hong; Zhu, Kun; Liu, Guang-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1453
• a: 12.967 ± 0.005 Å
• b: 8.217 ± 0.004 Å
• c: 12.26 ± 0.005 Å
• α: 90°
• β: 96.9 ± 0.005°
• γ: 90°
• Cell volume: 1296.8 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1979
• Weighted residual factors for all reflections included in the refinement: 0.2041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes