Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4126518
Preview
| Coordinates | 4126518.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C Na O P |
|---|---|
| Calculated formula | C Na O P |
| SMILES | [Na+].C([O-])#P |
| Title of publication | Selective Derivatization of a Hexaphosphane from Functionalization of White Phosphorus. |
| Authors of publication | Hennersdorf, Felix; Frötschel, Julia; Weigand, Jan J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| a | 8.5229 ± 0.0019 Å |
| b | 8.5229 ± 0.0019 Å |
| c | 7.178 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 451.55 ± 0.19 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 190 |
| Hermann-Mauguin space group symbol | P -6 2 c |
| Hall space group symbol | P -6c -2c |
| Residual factor for all reflections | 0.0869 |
| Residual factor for significantly intense reflections | 0.0755 |
| Weighted residual factors for significantly intense reflections | 0.2004 |
| Weighted residual factors for all reflections included in the refinement | 0.2103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.185 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201609 (current) | 2017-10-04 | cif/ Adding structures of 4126518 via cif-deposit CGI script. |
4126518.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.