Information card for entry 2221176

Structure parameters

• Chemical name: 3,4-Dimethylanilinium chloride monohydrate
• Formula: C8 H14 Cl N O
• Calculated formula: C8 H14 Cl N O
• SMILES: [NH3+]c1cc(c(cc1)C)C.O.[Cl-]
• Title of publication: 3,4-Dimethylanilinium chloride monohydrate
• Authors of publication: Bouacida, Sofiane; Belhouas, Ratiba; Kechout, Habiba; Merazig, Hocine; Bénard-Rocherullé, Patricia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o628 - o629
• a: 18.23 ± 0.018 Å
• b: 6.7854 ± 0.0014 Å
• c: 7.916 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 979.2 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes