Information card for entry 7157787

Structure parameters

• Formula: C12 H12 Br4
• Calculated formula: C12 H12 Br4
• SMILES: C1(=CC=C(C(=CC=C1CBr)CBr)CBr)CBr
• Title of publication: Which isomer is it, 1,2,5,6- or 1,4,5,8-tetrasubstituted cycloocta-1,3,5,7-tetraene? Synthesis of symmetrically tetrasubstituted cycloocta-1,3,5,7-tetraene derivatives
• Authors of publication: Gadigennavar, Savita; Ranganathan, Madhav; Sankararaman, Sethuraman
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 45
• Pages of publication: 9284 - 9291
• a: 14.8169 ± 0.0009 Å
• b: 23.135 ± 0.0015 Å
• c: 13.2408 ± 0.0007 Å
• α: 90°
• β: 94.823 ± 0.003°
• γ: 90°
• Cell volume: 4522.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.213
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1762
• Weighted residual factors for all reflections included in the refinement: 0.2393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No