Information card for entry 2022325

Structure parameters

• Chemical name: 2-Chloro-4-nitroanilinium bromide
• Formula: C6 H6 Br Cl N2 O2
• Calculated formula: C6 H6 Br Cl N2 O2
• SMILES: [Br-].Clc1c([NH3+])ccc(N(=O)=O)c1
• Title of publication: Structural and theoretical analysis of 2-chloro-4-nitroaniline and 2-methyl-6-nitroaniline salts
• Authors of publication: Medviediev, Volodymyr; Daszkiewicz, Marek
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 3
• Pages of publication: 125 - 136
• a: 5.72152 ± 0.00009 Å
• b: 7.90017 ± 0.00017 Å
• c: 20.2729 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 916.35 ± 0.03 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes