Information card for entry 2220277

Structure parameters

• Chemical name: Ethane-1,2-diaminium 3,4,5,6-tetrabromo-2-(methoxycarbonyl)benzoate methanol solvate
• Formula: C21 H20 Br8 N2 O9
• Calculated formula: C21 H20 Br8 N2 O9
• SMILES: c1(Br)c(Br)c(Br)c(Br)c(C(=O)[O-])c1C(=O)OC.Brc1c(c(c(Br)c(Br)c1Br)C(=O)OC)C(=O)[O-].OC.[NH3+]CC[NH3+]
• Title of publication: Ethane-1,2-diaminium 3,4,5,6-tetrabromo-2-(methoxycarbonyl)benzoate methanol solvate
• Authors of publication: Liang, Zu-Pei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2416
• a: 6.456 ± 0.002 Å
• b: 19.036 ± 0.007 Å
• c: 26.017 ± 0.009 Å
• α: 90°
• β: 96.002 ± 0.006°
• γ: 90°
• Cell volume: 3179.9 ± 1.9 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: 0.1024
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes