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Information card for entry 1550095
Preview
| Coordinates | 1550095.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H14 N2 O |
|---|---|
| Calculated formula | C22 H14 N2 O |
| SMILES | O=C1c2c(C3=Nc4ccccc4N(C3=C1)c1ccccc1)cccc2 |
| Title of publication | Rosindone revisited: a computational and photophysical study of 7-phenylbenzo[a]phenazine-5(7H)-one (PBP). |
| Authors of publication | Sirbu, Dumitru; Wales, Rebecca; Geary, David R.; Waddell, Paul G.; Benniston, Andrew C. |
| Journal of publication | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology |
| Year of publication | 2019 |
| Journal volume | 18 |
| Journal issue | 1 |
| Pages of publication | 140 - 147 |
| a | 8.23403 ± 0.0001 Å |
| b | 10.88902 ± 0.00013 Å |
| c | 34.457 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3089.43 ± 0.07 Å3 |
| Cell temperature | 150 ± 0.2 K |
| Ambient diffraction temperature | 150 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0411 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0851 |
| Weighted residual factors for all reflections included in the refinement | 0.0905 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
1550095.cif |
| 225317 | 2019-11-08 | cif/ Updating files of 1550095 Original log message: Adding full bibliography for 1550095.cif. |
1550095.cif |
| 211590 | 2018-10-23 | cif/ Adding structures of 1550095 via cif-deposit CGI script. |
1550095.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.