Information card for entry 2207760

Structure parameters

• Chemical name: 2-Amino-1-(4-nitrobenzyl)pyridinium bromide
• Formula: C12 H12 Br N3 O2
• Calculated formula: C12 H12 Br N3 O2
• SMILES: [Br-].c1(cccc[n+]1Cc1ccc(cc1)N(=O)=O)N
• Title of publication: 2-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: 1
• Pages of publication: o74 - o76
• a: 8.0505 ± 0.0006 Å
• b: 14.0971 ± 0.001 Å
• c: 21.899 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2485.3 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes