Information card for entry 2240264

Structure parameters

• Chemical name: 3-Amino-1-propylpyridinium bromide
• Formula: C8 H13 Br N2
• Calculated formula: C8 H13 Br N2
• SMILES: [Br-].[n+]1(cc(N)ccc1)CCC
• Title of publication: Crystal structure of 3-amino-1-propylpyridinium bromide
• Authors of publication: Venkatesan, P.; Rajakannan, V.; Thamotharan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: 580 - 583
• a: 8.2937 ± 0.0001 Å
• b: 17.4137 ± 0.0003 Å
• c: 26.9626 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3894.05 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0851
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes