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Information card for entry 2108931
Preview
| Coordinates | 2108931.cif |
|---|---|
| Structure factors | 2108931.hkl |
| Original paper (by DOI) | HTML |
| Formula | C18 H15 Br N O3 P |
|---|---|
| Calculated formula | C18 H15 Br N O3 P |
| SMILES | Brc1c(NP(=O)(Oc2ccccc2)Oc2ccccc2)cccc1 |
| Title of publication | Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates |
| Authors of publication | Hasija, Avantika; Som, Shubham; Chopra, Deepak |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 2 |
| a | 8.4356 ± 0.0002 Å |
| b | 9.2086 ± 0.0002 Å |
| c | 11.2129 ± 0.0002 Å |
| α | 79.719 ± 0.001° |
| β | 86.293 ± 0.001° |
| γ | 73.677 ± 0.001° |
| Cell volume | 822.39 ± 0.03 Å3 |
| Cell temperature | 100.15 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0292 |
| Residual factor for significantly intense reflections | 0.0252 |
| Weighted residual factors for significantly intense reflections | 0.0581 |
| Weighted residual factors for all reflections included in the refinement | 0.0593 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273718 (current) | 2022-03-16 | cif/ hkl/ Adding structures of 2108930, 2108931, 2108932, 2108933, 2108934, 2108935, 2108936, 2108937, 2108938, 2108939, 2108940, 2108941, 2108942, 2108943 via cif-deposit CGI script. |
2108931.cif 2108931.hkl |
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Users of the data should acknowledge the original authors of the
structural data.