Information card for entry 1557697

Structure parameters

• Common name: 1,1',2-tris(methylcarboxyphenyl)ethene
• Chemical name: Trimethyl 4,4',4''-(ethene-1,1,2-triyl)tribenzoate
• Formula: C26 H22 O6
• Calculated formula: C26 H22 O6
• SMILES: O=C(OC)c1ccc(C=C(c2ccc(cc2)C(=O)OC)c2ccc(cc2)C(=O)OC)cc1
• Title of publication: Trimethyl 4,4',4''-(ethene-1,1,2-triyl)tribenzoate
• Authors of publication: Lesley, Melvin J. G.; Ozhan, Koray; Sung, Herman H.-Y.; Williams, Ian D.
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 3
• Pages of publication: x200417
• a: 6.1631 ± 0.0006 Å
• b: 19.253 ± 0.002 Å
• c: 18.0743 ± 0.0019 Å
• α: 90°
• β: 96.83 ± 0.001°
• γ: 90°
• Cell volume: 2129.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0569
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes