Information card for entry 7218096

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: 9.9622 ± 0.0003 Å
• b: 8.3317 ± 0.0002 Å
• c: 19.9628 ± 0.0005 Å
• α: 90°
• β: 98.208 ± 0.001°
• γ: 90°
• Cell volume: 1639.98 ± 0.08 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No