Information card for entry 2004400

Structure parameters

• Chemical name: 2,3-dimethylbromide-1,1,4,4-tetraphenyl-1,3-butadiene
• Formula: C30 H24 Br2
• Calculated formula: C30 H24 Br2
• SMILES: BrCC(=C(c1ccccc1)c1ccccc1)C(=C(c1ccccc1)c1ccccc1)CBr
• Title of publication: Conformation of Acyclic Derivatives of 1,1,4,4-Tetraphenyl-1,3-butadiene
• Authors of publication: Toda, F.; Tanaka, K.; Stein, Z.; Goldberg, I.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 118 - 122
• a: 14.643 ± 0.004 Å
• b: 8.889 ± 0.001 Å
• c: 19.682 ± 0.004 Å
• α: 90°
• β: 105.22 ± 0.02°
• γ: 90°
• Cell volume: 2472 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1347
• Residual factor for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections: 0.2372
• Weighted residual factors for significantly intense reflections: 0.2224
• Goodness-of-fit parameter for all reflections: 1.316
• Goodness-of-fit parameter for significantly intense reflections: 1.522
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No