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Information card for entry 1549024
Preview
| Coordinates | 1549024.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-(N'-phenyl)piperazino-7H-benzo[de]anthracen-7-one |
|---|---|
| Formula | C27 H22 N2 O |
| Calculated formula | C27 H22 N2 O |
| SMILES | c12c3c4c(C(=O)c2cccc1c(N1CCN(c2ccccc2)CC1)cc3)cccc4 |
| Title of publication | Photophysical properties of benzanthrone derivatives: effect of substituent, solvent polarity and hydrogen bonding. |
| Authors of publication | Shivraj, ?; Siddlingeshwar, B.; Kirilova, Elena M.; Belyakov, Sergey V.; Divakar, Darshan Devang; Alkheraif, Abdulaziz Abdullah |
| Journal of publication | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology |
| Year of publication | 2018 |
| Journal volume | 17 |
| Journal issue | 4 |
| Pages of publication | 453 - 464 |
| a | 9.904 ± 0.0003 Å |
| b | 9.9455 ± 0.0004 Å |
| c | 11.4559 ± 0.0005 Å |
| α | 107.381 ± 0.002° |
| β | 98.533 ± 0.002° |
| γ | 111.288 ± 0.002° |
| Cell volume | 960.64 ± 0.07 Å3 |
| Cell temperature | 183 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.109 |
| Residual factor for significantly intense reflections | 0.068 |
| Weighted residual factors for all reflections | 0.291 |
| Weighted residual factors for significantly intense reflections | 0.283 |
| Weighted residual factors for all reflections included in the refinement | 0.283 |
| Goodness-of-fit parameter for all reflections | 1.126 |
| Goodness-of-fit parameter for significantly intense reflections | 1.199 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.192 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 230894 (current) | 2019-11-17 | cif/ Updating files of 1549024 Original log message: Adding full bibliography for 1549024.cif. |
1549024.cif |
| 206784 | 2018-03-06 | cif/ Adding structures of 1549024 via cif-deposit CGI script. |
1549024.cif |
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Users of the data should acknowledge the original authors of the
structural data.