Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108938
Preview
| Coordinates | 2108938.cif |
|---|---|
| Structure factors | 2108938.hkl |
| Original paper (by DOI) | HTML |
| Formula | C18 H15 Br N O3 P |
|---|---|
| Calculated formula | C18 H15 Br N O3 P |
| SMILES | Brc1ccc(NP(=O)(Oc2ccccc2)Oc2ccccc2)cc1 |
| 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 | 24.8534 ± 0.0005 Å |
| b | 7.2695 ± 0.0001 Å |
| c | 19.7913 ± 0.0004 Å |
| α | 90° |
| β | 103.346 ± 0.001° |
| γ | 90° |
| Cell volume | 3479.16 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0569 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0817 |
| Weighted residual factors for all reflections included in the refinement | 0.0874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
2108938.cif 2108938.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.