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Information card for entry 1557697
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| Coordinates | 1557697.cif |
|---|---|
| Structure factors | 1557697.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1557697.cif 1557697.hkl |
| 249911 | 2020-04-01 | cif/ hkl/ Adding structures of 1557697 via cif-deposit CGI script. |
1557697.cif 1557697.hkl |
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Users of the data should acknowledge the original authors of the
structural data.