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Information card for entry 2241726
Preview
| Coordinates | 2241726.cif |
|---|---|
| Structure factors | 2241726.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241726.cif 2241726.hkl |
| 183682 | 2016-06-18 | cif/ hkl/ Adding structures of 2241726 via cif-deposit CGI script. |
2241726.cif 2241726.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.