Information card for entry 2225884

Structure parameters

• Chemical name: 3,3'-Dibromo-6,6'-dimethoxybiphenyl-2,2'-dicarboxylic acid ethanol monosolvate
• Formula: C18 H18 Br2 O7
• Calculated formula: C18 H18 Br2 O7
• SMILES: Brc1c(c(c2c(c(Br)ccc2OC)C(=O)O)c(cc1)OC)C(=O)O.C(C)O
• Title of publication: 3,3'-Dibromo-6,6'-dimethoxybiphenyl-2,2'-dicarboxylic acid ethanol monosolvate
• Authors of publication: Zhang, Xiao; Li, Long; Zhou, Le; Ji, Baoming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1144
• a: 9.9872 ± 0.0009 Å
• b: 23.23 ± 0.002 Å
• c: 8.3967 ± 0.0007 Å
• α: 90°
• β: 90.143 ± 0.001°
• γ: 90°
• Cell volume: 1948.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0455
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes