Information card for entry 2004399

Structure parameters

• Chemical name: 2,3-bis(diphenylmethylene)-1,4-butanedioic acid diethanol solvate or 2,3-dicarboxylic acid-1,1,4,4-tetraphenyl-1,3-butadiene diethanol solvate
• Formula: C34 H34 O6
• Calculated formula: C34 H34 O6
• SMILES: OC(=O)C(=C(c1ccccc1)c1ccccc1)C(C(=O)O)=C(c1ccccc1)c1ccccc1.OCC.OCC
• 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: 10.3 ± 0.008 Å
• b: 16.004 ± 0.002 Å
• c: 17.788 ± 0.003 Å
• α: 90°
• β: 92.06 ± 0.03°
• γ: 90°
• Cell volume: 2930 ± 2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1192
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections: 0.2542
• Weighted residual factors for significantly intense reflections: 0.2181
• Goodness-of-fit parameter for all reflections: 1.341
• Goodness-of-fit parameter for significantly intense reflections: 1.51
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No