Information card for entry 7218094

Structure parameters

• Formula: C20 H12 Br2 O2
• Calculated formula: C20 H12 Br2 O2
• SMILES: Brc1cc2ccc(O)c(c2cc1)c1c(O)ccc2cc(Br)ccc12
• Title of publication: Crystal structure analyses facilitate understanding of synthesis protocols in the preparation of 6,6′-dibromo-substituted BINOL compounds
• Authors of publication: Agnes, Marco; Sorrenti, Alessandro; Pasini, Dario; Wurst, Klaus; Amabilino, David B.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 43
• Pages of publication: 10131
• a: 8.23 ± 0.0002 Å
• b: 11.8142 ± 0.0003 Å
• c: 17.1253 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1665.11 ± 0.07 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No