Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7028149
Preview
Coordinates | 7028149.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C42 H108 N14 Na2 O4 P4 |
---|---|
Calculated formula | C42 H108 N14 Na2 O4 P4 |
SMILES | [Na]1([O]=P(N(C)C)(N(C)C)N(C)C)([O]=P(N(C)C)(N(C)C)N(C)C)[NH](/C(C(C)(C)C)=C\CCC)[Na]([O]=P(N(C)C)(N(C)C)N(C)C)([O]=P(N(C)C)(N(C)C)N(C)C)[NH]1/C(C(C)(C)C)=C\CCC |
Title of publication | Alkali metal‒1-azaallyl complexes: X-ray crystallographic, NMR spectroscopic and ab initio calculational studies |
Authors of publication | Armstrong, David R.; Clegg, William; Dunbar, Lorraine; Liddle, Stephen T.; MacGregor, Murray; Mulvey, Robert E.; Reed, David; Quinn, Susan A. |
Journal of publication | Journal of the Chemical Society, Dalton Transactions |
Year of publication | 1998 |
Journal issue | 20 |
Pages of publication | 3431 |
a | 10.6067 ± 0.0008 Å |
b | 19.4806 ± 0.0014 Å |
c | 15.1869 ± 0.0011 Å |
α | 90° |
β | 97.68 ± 0.002° |
γ | 90° |
Cell volume | 3109.8 ± 0.4 Å3 |
Cell temperature | 160 ± 2 K |
Ambient diffraction temperature | 160 ± 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 | 0.0888 |
Residual factor for significantly intense reflections | 0.0456 |
Weighted residual factors for significantly intense reflections | 0.0994 |
Weighted residual factors for all reflections included in the refinement | 0.1132 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7028149.html
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.