Information card for entry 2231846

Structure parameters

• Chemical name: Hexane-1,6-diaminium bis[3,4,5,6-tetrabromo-2-(methoxycarbonyl)benzoate] methanol disolvate
• Formula: C26 H32 Br8 N2 O10
• Calculated formula: C26 H32 Br8 N2 O10
• SMILES: Brc1c(C(=O)[O-])c(C(=O)OC)c(Br)c(Br)c1Br.Brc1c(C(=O)[O-])c(C(=O)OC)c(Br)c(Br)c1Br.[NH3+]CCCCCC[NH3+].OC.OC
• Title of publication: Hexane-1,6-diaminium bis[3,4,5,6-tetrabromo-2-(methoxycarbonyl)benzoate] methanol disolvate
• Authors of publication: Li, Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2566
• a: 8.103 ± 0.0006 Å
• b: 13.5209 ± 0.0012 Å
• c: 17.7536 ± 0.0017 Å
• α: 89.388 ± 0.002°
• β: 83.744 ± 0.001°
• γ: 88.21 ± 0.002°
• Cell volume: 1932.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1599
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes