Information card for entry 2240542

Structure parameters

• Chemical name: 5,5'-Dibromo-3,3'-di-<i>tert</i>-butyl-6,6'-dimethylbiphenyl-2,2'-diol
• Formula: C22 H28 Br2 O2
• Calculated formula: C22 H28 Br2 O2
• SMILES: c1(c(Br)cc(c(c1c1c(c(cc(c1O)C(C)(C)C)Br)C)O)C(C)(C)C)C
• Title of publication: Crystal structure of 5,5'-dibromo-3,3'-di-<i>tert</i>-butyl-6,6'-dimethylbiphenyl-2,2'-diol
• Authors of publication: Obata, Rika; Ohba, Shigeru; Einaga, Yasuaki; Nishiyama, Shigeru
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: o278 - o279
• a: 7.368 ± 0.0005 Å
• b: 22.4243 ± 0.0014 Å
• c: 6.6148 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1092.91 ± 0.12 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 32
• Hermann-Mauguin space group symbol: P b a 2
• Hall space group symbol: P 2 -2ab
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes