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Information card for entry 1516185
Preview
| Coordinates | 1516185.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H22 O5 |
|---|---|
| Calculated formula | C23 H22 O5 |
| SMILES | O=C1C2(Cc3c(CC1(Cc1c(C2)cccc1)C(=O)OC)cccc3)C(=O)OC |
| Title of publication | Combination vs. disproportionation in dialkyl biradicals. Selectivity reversal in a crystalline solid. |
| Authors of publication | Choe, Tina; Khan, Saeed I.; Garcia-Garibay, Miguel A |
| Journal of publication | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology |
| Year of publication | 2006 |
| Journal volume | 5 |
| Journal issue | 5 |
| Pages of publication | 449 - 451 |
| a | 12.4283 ± 0.0009 Å |
| b | 12.4686 ± 0.0008 Å |
| c | 12.8462 ± 0.0009 Å |
| α | 85.951 ± 0.002° |
| β | 88.997 ± 0.001° |
| γ | 78.875 ± 0.001° |
| Cell volume | 1948.4 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0907 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1033 |
| Weighted residual factors for all reflections included in the refinement | 0.1284 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1516185.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. |
1516185.cif |
| 114165 | 2014-05-22 | cif/ Adding structures of 1516185, 1516186, 1516187 via cif-deposit CGI script. |
1516185.cif |
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Users of the data should acknowledge the original authors of the
structural data.