Information card for entry 4508405

Structure parameters

• Common name: anti-1a
• Formula: C10 H8 Br2 O2
• Calculated formula: C10 H8 Br2 O2
• SMILES: Brc1c2c(c(Br)c3c1C[C@@H]3O)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: 7.398 ± 0.005 Å
• b: 8.098 ± 0.002 Å
• c: 16.35 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 979.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0738
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No