Information card for entry 4024916

Structure parameters

• Formula: C18 H14 Br2
• Calculated formula: C18 H14 Br2
• SMILES: Br[C@@]12C[C@]1(c1ccccc1)[C@@]1([C@@]2(Br)C1)c1ccccc1.Br[C@]12C[C@@]1(c1ccccc1)[C@]1([C@]2(Br)C1)c1ccccc1
• Title of publication: The Crossed [2+2] Cycloaddition of 1-Phenylcyclopropene and 1-Bromo-2-phenylcyclopropene
• Authors of publication: Gon-Ann Lee; Wen-Chieh Wang; Shih-Fen Jiang; Chih-Yi Chang; Ru-Ting Tsai
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7994 - 7997
• a: 10.3703 ± 0.0002 Å
• b: 17.3085 ± 0.0003 Å
• c: 16.8815 ± 0.0003 Å
• α: 90°
• β: 90.497 ± 0.001°
• γ: 90°
• Cell volume: 3030.02 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0703
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1192
• 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