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Information card for entry 7056341
Preview
Coordinates | 7056341.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C3 H6 N7 Na O2 |
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Calculated formula | C3 H6 N7 Na O2 |
SMILES | [Na+].O.O.n1cn(c2[n-]nnn2)cn1 |
Title of publication | Complexes and salts of the nitrogen-rich triazole‒tetrazole hybrid ligand with alkali and alkaline earth metal cations: experimental and theoretical findings |
Authors of publication | Safin, Damir A.; Railliet, Antoine P.; Robeyns, Koen; Mitoraj, Mariusz P.; Kubisiak, Piotr; Sagan, Filip; Garcia, Yann |
Journal of publication | New J. Chem. |
Year of publication | 2017 |
a | 12.994 ± 0.0005 Å |
b | 10.8427 ± 0.0003 Å |
c | 12.8458 ± 0.0005 Å |
α | 90° |
β | 119.421 ± 0.005° |
γ | 90° |
Cell volume | 1576.44 ± 0.12 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | I 1 2/a 1 |
Hall space group symbol | -I 2ya |
Residual factor for all reflections | 0.0296 |
Residual factor for significantly intense reflections | 0.028 |
Weighted residual factors for significantly intense reflections | 0.0748 |
Weighted residual factors for all reflections included in the refinement | 0.0761 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
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/7056341.html
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