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Information card for entry 1516833
Preview
| Coordinates | 1516833.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H48 O6 |
|---|---|
| Calculated formula | C48 H48 O6 |
| SMILES | O=C1c2cc3cc4cc5OC(Oc5cc4cc3cc2C(=O)c2cc3cc4cc5OC(Oc5cc4cc3cc12)(CC(C)C)CC(C)C)(CC(C)C)CC(C)C |
| Title of publication | Synthesis and optical properties of dioxolane-functionalized hexacenes and heptacenes. |
| Authors of publication | Bruzek, Matthew J.; Anthony, John E. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 13 |
| Pages of publication | 3608 - 3610 |
| a | 6.0156 ± 0.0002 Å |
| b | 8.3441 ± 0.0003 Å |
| c | 18.7234 ± 0.0006 Å |
| α | 95.527 ± 0.003° |
| β | 97.68 ± 0.002° |
| γ | 99.574 ± 0.003° |
| Cell volume | 911.63 ± 0.05 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 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 | 0.0572 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1518 |
| Weighted residual factors for all reflections included in the refinement | 0.1536 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516833.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516833.cif |
| 119014 | 2014-07-05 | cif/ Adding structures of 1516833 via cif-deposit CGI script. |
1516833.cif |
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.