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Information card for entry 4026929
Preview
| Coordinates | 4026929.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C66 H66 O6 |
|---|---|
| Calculated formula | C66 H66 O6 |
| SMILES | c12ccccc1C1(c3ccccc3[C@]3(c4c([C@@]2(C13C)C)cc1c(c4)[C@H]2C3C([C@@H]1O2)[C@H]1c2c([C@@H]3O1)cc1c(c2)[C@@]2(c3ccccc3C3(c4ccccc4[C@]1(C23C)C)C)C)C)C.CC(=O)OCC.CC(=O)OCC.c12ccccc1C1(c3ccccc3[C@@]3(c4c([C@]2(C13C)C)cc1c(c4)[C@@H]2C3C([C@H]1O2)[C@@H]1c2c([C@H]3O1)cc1c(c2)[C@]2(c3ccccc3C3(c4ccccc4[C@@]1(C23C)C)C)C)C)C.CC(=O)OCC.CC(=O)OCC |
| Title of publication | Single-wing Extended Tribenzotriquinacenes via Bowl-shaped Dehydrobenzene and Isobenzofuran Tribenzotriquinacene Derivatives |
| Authors of publication | Wen-Xue Niu; Er-Qun Yang; Zi-Fa Shi; Xiao-Ping Cao; Dietmar Kuck |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 1422 - 1434 |
| a | 15.19 ± 0.02 Å |
| b | 10.119 ± 0.012 Å |
| c | 34.09 ± 0.04 Å |
| α | 90° |
| β | 99.48 ± 0.02° |
| γ | 90° |
| Cell volume | 5168 ± 11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.2079 |
| Residual factor for significantly intense reflections | 0.0756 |
| Weighted residual factors for significantly intense reflections | 0.1618 |
| Weighted residual factors for all reflections included in the refinement | 0.2341 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.893 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026929.cif |
| 178448 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69. |
4026929.cif |
| 80993 | 2013-04-12 | cif/ Adding structures of 4026929 via cif-deposit CGI script. |
4026929.cif |
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Users of the data should acknowledge the original authors of the
structural data.