Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4343962
Preview
| Coordinates | 4343962.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H27 Cl F2 N4 P2 |
|---|---|
| Calculated formula | C21 H27 Cl F2 N4 P2 |
| SMILES | ClP1N(P(N(/C=N/c2ccc(F)cc2)c2ccc(F)cc2)N1C(C)(C)C)C(C)(C)C |
| Title of publication | Structures, Electronics, and Reactivity of Strained Phosphazane Cages: A Combined Experimental and Computational Study. |
| Authors of publication | Roth, Torsten; Vasilenko, Vladislav; Wadepohl, Hubert; Wright, Dominic S.; Gade, Lutz H. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 15 |
| Pages of publication | 7636 - 7644 |
| a | 15.033 ± 0.007 Å |
| b | 8.299 ± 0.004 Å |
| c | 18.767 ± 0.01 Å |
| α | 90° |
| β | 92.256 ± 0.009° |
| γ | 90° |
| Cell volume | 2340 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 6 |
| 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 | 0.0592 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.087 |
| Weighted residual factors for all reflections included in the refinement | 0.0966 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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 |
|---|---|---|---|
| 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. |
4343962.cif |
| 160492 | 2015-10-06 | cif/ Updating files of 4343960, 4343961, 4343962, 4343963, 4343964, 4343965, 4343966, 4343967, 4343968, 4343969, 4343970 Original log message: Adding full bibliography for 4343960--4343970.cif. |
4343962.cif |
| 152132 | 2015-07-17 | cif/ Adding structures of 4343960, 4343961, 4343962, 4343963, 4343964, 4343965, 4343966, 4343967, 4343968, 4343969, 4343970 via cif-deposit CGI script. |
4343962.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.