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Information card for entry 1557517
Preview
| Coordinates | 1557517.cif |
|---|---|
| Structure factors | 1557517.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Nonacyclo[9.7.7.7^2,10^.0^1,11^.0^2,10^.0^3,8^.0^12,17^.0^19,24^.0^26,31^]dotriaconta-3,5,7,12,14,16,19,21,23,26,28,30-dodecaene |
|---|---|
| Formula | C32 H24 |
| Calculated formula | C32 H24 |
| SMILES | c12ccccc1CC13c4ccccc4CC21C12Cc4c(cccc4)C32Cc2c1cccc2 |
| Title of publication | The head-to-head photodimer of indenoindene |
| Authors of publication | Detert, Heiner; Jacobs, Nina; Schollmeyer, Dieter |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 3 |
| Pages of publication | x200307 |
| a | 9.3106 ± 0.0011 Å |
| b | 8.7232 ± 0.0008 Å |
| c | 13.4776 ± 0.0012 Å |
| α | 90° |
| β | 91.959 ± 0.008° |
| γ | 90° |
| Cell volume | 1093.99 ± 0.19 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 2 |
| 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 | 0.1164 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1665 |
| Weighted residual factors for all reflections included in the refinement | 0.196 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
| 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. |
1557517.cif 1557517.hkl |
| 249119 | 2020-03-06 | cif/ hkl/ Adding structures of 1557517 via cif-deposit CGI script. |
1557517.cif 1557517.hkl |
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Users of the data should acknowledge the original authors of the
structural data.