Information card for entry 2208027

Structure parameters

• Chemical name: 3-Amino-1-(4-nitrobenzyl)pyridinium bromide
• Formula: C12 H12 Br N3 O2
• Calculated formula: C12 H12 Br N3 O2
• SMILES: c1c(N)ccc[n+]1Cc1ccc(N(=O)=O)cc1.[Br-]
• Title of publication: 3-Amino-1-(4-nitrobenzyl)pyridinium bromide
• Authors of publication: Sundar, T. V.; Parthasarathi, V.; Sridhar, B.; Venkatesan, P.; Nallu, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o482 - o484
• a: 7.644 ± 0.0005 Å
• b: 14.1397 ± 0.001 Å
• c: 23.7588 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2567.9 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes