Information card for entry 2241726

Structure parameters

• Common name: Dimethyl-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate
• Formula: C34 H28 O4
• Calculated formula: C34 H28 O4
• SMILES: O=C(OC)[C@H]1C(=C(C(=C(c2ccccc2)[C@H]1C(=O)OC)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of dimethyl 3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate
• Authors of publication: Greenberg, Fred H.; Nazarenko, Alexander Y.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 7
• Pages of publication: 947 - 950
• a: 10.833 ± 0.0012 Å
• b: 10.833 ± 0.0012 Å
• c: 39.169 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3980.8 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 3
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes