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Information card for entry 1552135
Preview
| Coordinates | 1552135.cif |
|---|---|
| Structure factors | 1552135.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 8,13-Diisopropyl-10,11-dimethyl-bis([1,3]dioxolo[4',5':6,7]naphtho)[1,2-<i>d</i>;2,1-<i>f</i>][1,3]dioxepine |
|---|---|
| Formula | C31 H30 O6 |
| Calculated formula | C31 H30 O6 |
| SMILES | c12c(c(cc3c(c4c(cc13)OCO4)C(C)C)C)c1c(c3c(cc1C)c(c1c(c3)OCO1)C(C)C)OCO2 |
| Title of publication | 8,13-Diisopropyl-10,11-dimethyl-bis([1,3]dioxolo[4',5':6,7]naphtho)[1,2-<i>d</i>;2,1-<i>f</i>][1,3]dioxepine |
| Authors of publication | Täufer, Amely; Köckritz, Angela; Quint, Stephan; Spannenberg, Anke |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 7 |
| Pages of publication | x191018 |
| a | 9.7053 ± 0.0006 Å |
| b | 11.0901 ± 0.0007 Å |
| c | 12.4156 ± 0.0008 Å |
| α | 68.0282 ± 0.0016° |
| β | 81.7012 ± 0.0016° |
| γ | 86.4672 ± 0.0016° |
| Cell volume | 1226.25 ± 0.13 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0539 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1272 |
| Weighted residual factors for all reflections included in the refinement | 0.1375 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
1552135.cif 1552135.hkl |
| 217330 | 2019-07-31 | cif/ hkl/ Adding structures of 1552135 via cif-deposit CGI script. |
1552135.cif 1552135.hkl |
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Users of the data should acknowledge the original authors of the
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