Information card for entry 2226476

Structure parameters

• Chemical name: (4-Chlorophenyl)methanaminium chloride hemihydrate
• Formula: C7 H10 Cl2 N O0.5
• Calculated formula: C7 H10 Cl2 N O0.5
• SMILES: [Cl-].O.c1(ccc(cc1)Cl)C[NH3+]
• Title of publication: (4-Chlorophenyl)methanaminium chloride hemihydrate
• Authors of publication: Souissi, Sofiane; Smirani Sta, Wajda; S. Al-Deyab, Salem; Rzaigui, Mohamed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1627
• a: 30.462 ± 0.002 Å
• b: 4.89 ± 0.003 Å
• c: 11.738 ± 0.002 Å
• α: 90°
• β: 99.97 ± 0.03°
• γ: 90°
• Cell volume: 1722.1 ± 1.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1173
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.56085 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes