Information card for entry 4024919

Structure parameters

• Formula: C18 H15 Br
• Calculated formula: C18 H15 Br
• SMILES: Br[C@@]12C[C@@]1([C@]1(C[C@@H]21)c1ccccc1)c1ccccc1.Br[C@]12C[C@]1([C@@]1(C[C@H]21)c1ccccc1)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: 8.065 ± 0.0003 Å
• b: 20.727 ± 0.0008 Å
• c: 9.305 ± 0.0004 Å
• α: 90°
• β: 112.974 ± 0.002°
• γ: 90°
• Cell volume: 1432.08 ± 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1284
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1782
• Weighted residual factors for all reflections included in the refinement: 0.1981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No