Information card for entry 4508410

Structure parameters

• Common name: syn-2a
• Formula: C10 H8 Br2 O2
• Calculated formula: C10 H8 Br2 O2
• SMILES: Brc1c2c(c(Br)c3c1[C@@H](O)C3)C[C@H]2O
• Title of publication: Self-Assembly of Conformationally Rigid Dialcohols (Bis-Benzocyclobutenols): Supramolecular Cyclophanes and Arrays
• Authors of publication: Bajpai, Alankriti; Venkatakrishnan, Parthasarathy; Mandal, Susovan; Samanta, Subhas; Venugopalan, Paloth; Moorthy, Jarugu Narasimha
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 4714
• a: 11.427 ± 0.003 Å
• b: 15.005 ± 0.006 Å
• c: 12.378 ± 0.003 Å
• α: 90°
• β: 95.86 ± 0.02°
• γ: 90°
• Cell volume: 2111.3 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2883
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No