Information card for entry 2208301

Structure parameters

• Chemical name: 4-Amino-1-(4-nitrobenzyl)pyridinium bromide
• Formula: C12 H12 Br N3 O2
• Calculated formula: C12 H12 Br N3 O2
• SMILES: [Br-].c1cc(N)cc[n+]1Cc1ccc(N(=O)=O)cc1
• Title of publication: 4-Amino-1-(4-nitrobenzyl)pyridinium bromide
• Authors of publication: Sundar, T. V.; Parthasarathi, V.; Ravikumar, K.; Venkatesan, P.; Nallu, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1118 - o1120
• a: 6.7257 ± 0.0004 Å
• b: 14.3806 ± 0.0008 Å
• c: 26.0364 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2518.2 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c a
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No