Information card for entry 2019593

Structure parameters

• Common name: 4-nitro-o-phenylene diamine hydrobromide monohydrate
• Chemical name: 2-Amino-4-nitroanilinium bromide monohydrate
• Formula: C6 H10 Br N3 O3
• Calculated formula: C6 H10 Br N3 O3
• SMILES: [Br-].O.Nc1c([NH3+])cc(N(=O)=O)cc1
• Title of publication: Hydrogen bonding in 4-nitrobenzene-1,2-diamine and two hydrohalide salts
• Authors of publication: Geiger, David K.; Parsons, Dylan E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: 681 - 688
• a: 14.352 ± 0.002 Å
• b: 20.086 ± 0.003 Å
• c: 6.4851 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1869.5 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes