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Information card for entry 1552723
Preview
| Coordinates | 1552723.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H12 O |
|---|---|
| Calculated formula | C16 H12 O |
| SMILES | c1(c2ccccc2cc2ccccc12)C(=O)C |
| Title of publication | Decoding the Curious Tale of Atypical Intersystem Crossing Dynamics in Regioisomeric Acetylanthracenes. |
| Authors of publication | Philip, Abbey M.; Gudem, Mahesh; Sebastian, Ebin; Hariharan, Mahesh |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2019 |
| Journal volume | 123 |
| Journal issue | 29 |
| Pages of publication | 6105 - 6112 |
| a | 8.3193 ± 0.0003 Å |
| b | 16.3409 ± 0.0006 Å |
| c | 9.4115 ± 0.0004 Å |
| α | 90° |
| β | 113.866 ± 0.002° |
| γ | 90° |
| Cell volume | 1170.04 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0575 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.1111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223156 (current) | 2019-11-04 | cif/ Adding structures of 1552723 via cif-deposit CGI script. |
1552723.cif |
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Users of the data should acknowledge the original authors of the
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