Information card for entry 2239528

Structure parameters

• Chemical name: 3-Chloro-2-methylanilinium chloride monohydrate
• Formula: C7 H11 Cl2 N O
• Calculated formula: C7 H11 Cl2 N O
• SMILES: Clc1c(c([NH3+])ccc1)C.O.[Cl-]
• Title of publication: 3-Chloro-2-methylanilinium chloride monohydrate
• Authors of publication: Maroua, Arbi; Lamia, Khederi; Ahmed, Hamdi; Mohamed, Rzaigui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o643
• a: 7.434 ± 0.004 Å
• b: 7.475 ± 0.003 Å
• c: 16.785 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 932.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1571
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.56087 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes