Information card for entry 2229588

Structure parameters

• Chemical name: Hexane-1,6-diaminium bis[3,4,5,6-tetrachloro-2-(methoxycarbonyl)benzoate]
• Formula: C24 H24 Cl8 N2 O8
• Calculated formula: C24 H24 Cl8 N2 O8
• SMILES: C(=O)(c1c(C(=O)[O-])c(c(c(c1Cl)Cl)Cl)Cl)OC.[NH3+]CCCCCC[NH3+].C(=O)(c1c(C(=O)[O-])c(c(c(c1Cl)Cl)Cl)Cl)OC
• Title of publication: Hexane-1,6-diaminium bis[3,4,5,6-tetrachloro-2-(methoxycarbonyl)benzoate]
• Authors of publication: Li, Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o901
• a: 31.236 ± 0.003 Å
• b: 5.8911 ± 0.0004 Å
• c: 18.3762 ± 0.0018 Å
• α: 90°
• β: 107.118 ± 0.001°
• γ: 90°
• Cell volume: 3231.7 ± 0.5 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: 0.094
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes