Information card for entry 4024917

Structure parameters

• Formula: C18 H14 Br2
• Calculated formula: C18 H14 Br2
• SMILES: BrC1=C(Br)CC(=C(C1)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: 8.1087 ± 0.0002 Å
• b: 11.577 ± 0.0003 Å
• c: 32.9287 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3091.16 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No