Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1551718
Preview
| Coordinates | 1551718.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H27 Br O P2 |
|---|---|
| Calculated formula | C33 H27 Br O P2 |
| SMILES | O=C(C=P(CP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1 |
| Title of publication | Crystal Structure of 4-Bromo benzoylmethylenediphenyldiphenylphosphinomethylphosphorane |
| Authors of publication | SABOUNCHEI, Seyyed Javad; SAMIEE, Sepideh; MORALES-MORALES, David; HERNANDEZ-ORTEGA, Simon |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2011 |
| Journal volume | 27 |
| Pages of publication | 3 |
| a | 13.3489 ± 0.0016 Å |
| b | 18.933 ± 0.002 Å |
| c | 11.3211 ± 0.0014 Å |
| α | 90° |
| β | 101.735 ± 0.002° |
| γ | 90° |
| Cell volume | 2801.4 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0711 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0682 |
| Weighted residual factors for all reflections included in the refinement | 0.0727 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.887 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216330 (current) | 2019-06-20 | cif/ Adding structures of 1551718 via cif-deposit CGI script. |
1551718.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.