Information card for entry 2230416

Structure parameters

• Chemical name: Butane-1,4-diaminium bis[3,4,5,6-tetrachloro-2-(methoxycarbonyl)benzoate]
• Formula: C22 H20 Cl8 N2 O8
• Calculated formula: C22 H20 Cl8 N2 O8
• SMILES: C(=O)(c1c(C(=O)[O-])c(c(c(c1Cl)Cl)Cl)Cl)OC.[NH3+]CCCC[NH3+].C(=O)(c1c(C(=O)[O-])c(c(c(c1Cl)Cl)Cl)Cl)OC
• Title of publication: Butane-1,4-diaminium bis[3,4,5,6-tetrachloro-2-(methoxycarbonyl)benzoate]
• Authors of publication: Liang, Zu Pei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1357
• a: 14.4243 ± 0.0013 Å
• b: 6.1041 ± 0.0006 Å
• c: 16.9653 ± 0.0015 Å
• α: 90°
• β: 97.056 ± 0.001°
• γ: 90°
• Cell volume: 1482.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes