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Information card for entry 1554777
Preview
| Coordinates | 1554777.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H18 N O3 P |
|---|---|
| Calculated formula | C21 H18 N O3 P |
| SMILES | P1(=O)(Oc2ccccc2)Nc2c(C=C1c1ccc(OC)cc1)cccc2 |
| Title of publication | Synthesis, photophysical properties, and self-dimerization studies of 2-λ5-phosphaquinolin-2-ones |
| Authors of publication | Bard, Jeremy P.; Deng, Chun-Lin; Richardson, Hannah C.; Odulio, Jacob M.; Barker, Joshua E.; Zakharov, Lev N.; Cheong, Paul H.-Y.; Johnson, Darren W.; Haley, Michael M. |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 8 |
| Pages of publication | 1257 |
| a | 8.4621 ± 0.0005 Å |
| b | 19.7458 ± 0.001 Å |
| c | 21.2129 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3544.5 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0849 |
| Residual factor for significantly intense reflections | 0.0738 |
| Weighted residual factors for significantly intense reflections | 0.1871 |
| Weighted residual factors for all reflections included in the refinement | 0.1949 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 1.54178 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. |
1554777.cif |
| 238115 | 2019-11-24 | cif/ Adding structures of 1554777, 1554778, 1554779, 1554780, 1554781 via cif-deposit CGI script. |
1554777.cif |
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Users of the data should acknowledge the original authors of the
structural data.