Information card for entry 2022326

Structure parameters

• Chemical name: 2-Chloro-4-nitroanilinium hydrogen sulfate
• Formula: C6 H7 Cl N2 O6 S
• Calculated formula: C6 H7 Cl N2 O6 S
• SMILES: Clc1c([NH3+])ccc(N(=O)=O)c1.S(=O)(=O)(O)[O-]
• 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: 16.1771 ± 0.0006 Å
• b: 4.95335 ± 0.00016 Å
• c: 12.8431 ± 0.0005 Å
• α: 90°
• β: 101.584 ± 0.004°
• γ: 90°
• Cell volume: 1008.17 ± 0.06 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes