Information card for entry 2221691

Structure parameters

• Chemical name: Bis(2-amino-4,5-dimethylanilinium chloride) 4,5-dimethylbenzene-1,2-diamine monohydrate
• Formula: C24 H40 Cl2 N6 O
• Calculated formula: C24 H40 Cl2 N6 O
• SMILES: [Cl-].[Cl-].O.Nc1c(N)cc(c(c1)C)C.[NH3+]c1cc(c(cc1N)C)C.[NH3+]c1cc(c(cc1N)C)C
• Title of publication: Bis(2-amino-4,5-dimethylanilinium chloride) 4,5-dimethylbenzene-1,2-diamine monohydrate
• Authors of publication: Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1069
• a: 11.7102 ± 0.0005 Å
• b: 6.0938 ± 0.0003 Å
• c: 35.948 ± 0.001 Å
• α: 90°
• β: 91.257 ± 0.002°
• γ: 90°
• Cell volume: 2564.62 ± 0.18 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1152
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes