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Information card for entry 1506316
Preview
| Coordinates | 1506316.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H26 |
|---|---|
| Calculated formula | C32 H26 |
| SMILES | c1cccc2c1C1(c3c(C42C2(c5ccccc5C(c5c2cccc5)(C4)C)C1)cccc3)C |
| Title of publication | Photocatalytic formation of dimethyllepidopterene from 9,10-dimethylanthracene via electron-transfer oxidation. |
| Authors of publication | Ohkubo, Kei; Iwata, Ryosuke; Miyazaki, Soushi; Kojima, Takahiko; Fukuzumi, Shunichi |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 26 |
| Pages of publication | 6079 - 6082 |
| a | 9.544 ± 0.002 Å |
| b | 11.546 ± 0.003 Å |
| c | 10.453 ± 0.003 Å |
| α | 90 ± 0.0008° |
| β | 107.808 ± 0.0009° |
| γ | 90 ± 0.0008° |
| Cell volume | 1096.7 ± 0.5 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0498 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.0988 |
| Weighted residual factors for all reflections included in the refinement | 0.1054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506316.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. |
1506316.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506316.cif |
| 48184 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506316 via cif-deposit CGI script. |
1506316.cif |
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Users of the data should acknowledge the original authors of the
structural data.