Information card for entry 2225538

Structure parameters

• Chemical name: 4-Chloroanilinium (4-chlorophenyl)guanidinium dichloride hemihydrate
• Formula: C13 H17 Cl4 N4 O0.5
• Calculated formula: C13 H17 Cl4 N4 O0.5
• SMILES: [Cl-].[Cl-].Clc1ccc(NC(=[NH2+])N)cc1.Clc1ccc([NH3+])cc1.O
• Title of publication: 4-Chloroanilinium (4-chlorophenyl)guanidinium dichloride hemihydrate
• Authors of publication: Zhang, Yanhua; Liu, Xiangyun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o790
• a: 41.297 ± 0.008 Å
• b: 4.2089 ± 0.0008 Å
• c: 23.695 ± 0.005 Å
• α: 90°
• β: 120.164 ± 0.002°
• γ: 90°
• Cell volume: 3560.9 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.055
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes