Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4125093
Preview
Coordinates | 4125093.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C7 H19 N6 P S |
---|---|
Calculated formula | C7 H19 N6 P S |
SMILES | [S+](N(C)C)(N(C)C)N(C)C.p1c[n-]nn1 |
Title of publication | A Molecular Precursor to Phosphaethyne and Its Application in Synthesis of the Aromatic 1,2,3,4-Phosphatriazolate Anion. |
Authors of publication | Transue, Wesley J.; Velian, Alexandra; Nava, Matthew; Martin-Drumel, Marie-Aline; Womack, Caroline C.; Jiang, Jun; Hou, Gao-Lei; Wang, Xue-Bin; McCarthy, Michael C.; Field, Robert W.; Cummins, Christopher C. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2016 |
Journal volume | 138 |
Journal issue | 21 |
Pages of publication | 6731 - 6734 |
a | 6.0072 ± 0.0005 Å |
b | 10.1348 ± 0.0009 Å |
c | 10.3082 ± 0.0009 Å |
α | 90.002 ± 0.002° |
β | 89.996 ± 0.002° |
γ | 83.296 ± 0.002° |
Cell volume | 623.29 ± 0.09 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0293 |
Residual factor for significantly intense reflections | 0.0271 |
Weighted residual factors for significantly intense reflections | 0.0722 |
Weighted residual factors for all reflections included in the refinement | 0.0741 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
183572 (current) | 2016-06-17 | cif/ Updating files of 4125091, 4125092, 4125093 Original log message: Adding full bibliography for 4125091--4125093.cif. |
4125093.cif |
183029 | 2016-05-20 | cif/ Adding structures of 4125093 via cif-deposit CGI script. |
4125093.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.