Information card for entry 2240255

Structure parameters

• Chemical name: 4-Amino-1-(4-methylbenzyl)pyridinium bromide
• Formula: C13 H15 Br N2
• Calculated formula: C13 H15 Br N2
• SMILES: [Br-].[n+]1(ccc(N)cc1)Cc1ccc(cc1)C
• Title of publication: Crystal structure of 4-amino-1-(4-methylbenzyl)pyridinium bromide
• Authors of publication: Sharmila, N.; Sundar, T. V.; Yasodha, A.; Puratchikody, A.; Sridhar, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: o1293 - o1294
• a: 10.5646 ± 0.0006 Å
• b: 18.798 ± 0.0011 Å
• c: 26.9782 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5357.7 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes