Information card for entry 2108515

Structure parameters

• Formula: C7 H9 Br N2 O2
• Calculated formula: C7 H9 Br N2 O2
• SMILES: c1cc(N(=O)=O)cc([NH3+])c1C.[Br-]
• Title of publication: Structural, theoretic and spectroscopic analysis of 2-methyl-5-nitroaniline salts with various inorganic acids
• Authors of publication: Medviediev, Volodymyr; Daszkiewicz, Marek
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• a: 8.5689 ± 0.0003 Å
• b: 6.4113 ± 0.0002 Å
• c: 8.8248 ± 0.0004 Å
• α: 90°
• β: 110.2 ± 0.004°
• γ: 90°
• Cell volume: 455 ± 0.03 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes