Information card for entry 2015309

Structure parameters

• Chemical name: 2-methyl-4-nitroanilinium bromide
• Formula: C7 H9 Br N2 O2
• Calculated formula: C7 H9 Br N2 O2
• SMILES: c1(c(cc(cc1)N(=O)=O)C)[NH3+].[Br-]
• Title of publication: Hydrogen bonding in isomorphous 2-methyl-4-nitroanilinium bromide and iodide
• Authors of publication: Lemmerer, Andreas; Billing, David G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o271 - o273
• a: 14.687 ± 0.005 Å
• b: 9.84 ± 0.005 Å
• c: 6.877 ± 0.005 Å
• α: 90°
• β: 93.836 ± 0.005°
• γ: 90°
• Cell volume: 991.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.2196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No