Information card for entry 2004398

Structure parameters

• Chemical name: dimethyl 2,3-bis(diphenylmethylene)-1,4-butanedicarboxylate or 2,3-di(methyl carboxylate)-1,1,4,4-tetraphenyl-1,3-butadiene
• Formula: C32 H26 O4
• Calculated formula: C32 H26 O4
• SMILES: COC(=O)C(=C(c1ccccc1)c1ccccc1)C(=C(c1ccccc1)c1ccccc1)C(=O)OC
• 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: 16.451 ± 0.001 Å
• b: 9.481 ± 0.001 Å
• c: 16.577 ± 0.001 Å
• α: 90°
• β: 102.34 ± 0.01°
• γ: 90°
• Cell volume: 2525.8 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections: 0.1551
• Weighted residual factors for significantly intense reflections: 0.1436
• Goodness-of-fit parameter for all reflections: 1.021
• Goodness-of-fit parameter for significantly intense reflections: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No