Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7706849
Preview
| Coordinates | 7706849.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | phenyl 6-chloro-5-[2-chloro-6-(phenoxycarbonyl)phenyl]-5H- benzo[b]phosphindole-1-carboxylate |
|---|---|
| Chemical name | phenyl 6-chloro-5-[2-chloro-6-(phenoxycarbonyl)phenyl]-5H- benzo[b]phosphindole-1-carboxylate |
| Formula | C32 H19 Cl2 O4 P |
| Calculated formula | C32 H19 Cl2 O4 P |
| SMILES | Clc1c2P(c3cccc(C(=O)Oc4ccccc4)c3c2ccc1)c1c(Cl)cccc1C(=O)Oc1ccccc1 |
| Title of publication | Sterically hindered ortho-substituted phosphatriptycenes as configurationally stable P-chirogenic triarylphosphines. |
| Authors of publication | Hu, Lei; Mahaut, Damien; Tumanov, Nikolay; Wouters, Johan; Collard, Laurent; Robiette, Raphaël; Berionni, Guillaume |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2021 |
| Journal volume | 50 |
| Journal issue | 14 |
| Pages of publication | 4772 - 4777 |
| a | 8.7704 ± 0.0004 Å |
| b | 9.6774 ± 0.0003 Å |
| c | 16.3912 ± 0.0004 Å |
| α | 106.886 ± 0.003° |
| β | 96.369 ± 0.003° |
| γ | 92.054 ± 0.003° |
| Cell volume | 1319.61 ± 0.08 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0525 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0926 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301878 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure. |
7706849.cif |
| 266063 | 2021-06-05 | cif/ Updating files of 7706848, 7706849, 7706850, 7706851, 7706852, 7706853, 7706854, 7706855, 7706856, 7706857, 7706858, 7706859, 7706860, 7706861 Original log message: Adding full bibliography for 7706848--7706861.cif. |
7706849.cif |
| 263055 | 2021-03-16 | cif/ Adding structures of 7706848, 7706849, 7706850, 7706851, 7706852, 7706853, 7706854, 7706855, 7706856, 7706857, 7706858, 7706859, 7706860, 7706861 via cif-deposit CGI script. |
7706849.cif |
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.