Information card for entry 2232181

Structure parameters

• Chemical name: 2,3-Dimethylanilinium chloride monohydrate
• Formula: C8 H14 Cl N O
• Calculated formula: C8 H14 Cl N O
• SMILES: O.[Cl-].[NH3+]c1c(c(C)ccc1)C
• Title of publication: 2,3-Dimethylanilinium chloride monohydrate
• Authors of publication: Biglari Mazlaghani, Hossein; Talei Bavil Olyai, Mohamad Reza; Hossein Zadeh, Soudeh; Notash, Behrouz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3089
• a: 7.491 ± 0.0015 Å
• b: 7.5031 ± 0.0015 Å
• c: 17.43 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 979.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes