Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1529252
Preview
| Coordinates | 1529252.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H30 B F20 N3 P2 |
|---|---|
| Calculated formula | C60 H30 B F20 N3 P2 |
| SMILES | c1(ccccc1)P(c1ccccc1)(c1ccccc1)=NN=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(c(c(c(c(c1F)F)F)F)F)[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F |
| Title of publication | Phosphine and carbene azido-cations: [(L)N3]+and [(L)2N3]+ |
| Authors of publication | Winkelhaus, Daniel; Holthausen, Michael H.; Dobrovetsky, Roman; Stephan, Douglas W. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 11 |
| Pages of publication | 6367 |
| a | 12.8405 ± 0.0007 Å |
| b | 18.5144 ± 0.0012 Å |
| c | 22.501 ± 0.0013 Å |
| α | 90° |
| β | 90.649 ± 0.003° |
| γ | 90° |
| Cell volume | 5348.9 ± 0.5 Å3 |
| Cell temperature | 149 ± 2 K |
| Ambient diffraction temperature | 149 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1836 |
| Residual factor for significantly intense reflections | 0.0676 |
| Weighted residual factors for significantly intense reflections | 0.0893 |
| Weighted residual factors for all reflections included in the refinement | 0.112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.928 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529252.cif |
| 170989 | 2015-12-09 | cif/ Updating files of 1529251, 1529252, 1529253, 1529254, 1529255 Original log message: Adding full bibliography for 1529251--1529255.cif. |
1529252.cif |
| 152396 | 2015-07-22 | cif/ Adding structures of 1529251, 1529252, 1529253, 1529254, 1529255 via cif-deposit CGI script. |
1529252.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.