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Information card for entry 4036969
Preview
Coordinates | 4036969.cif |
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Original paper (by DOI) | HTML |
Chemical name | 5-(5-diazonium-1,2,3-triazolat-4-yl)-1H-tetrazole hydrate |
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Formula | C3 H3 N9 O |
Calculated formula | C3 H3 N9 O |
SMILES | n1n[nH]nc1C1=NN=NC1=N#N.O |
Title of publication | Isolation of a Moderately Stable but Sensitive Zwitterionic Diazonium Tetrazolyl-1,2,3-triazolate. |
Authors of publication | Klapötke, Thomas M; Krumm, Burkhard; Pflüger, Carolin |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 14 |
Pages of publication | 6123 - 6127 |
a | 8.2 ± 0.004 Å |
b | 6.899 ± 0.004 Å |
c | 12.679 ± 0.008 Å |
α | 90° |
β | 102.281 ± 0.006° |
γ | 90° |
Cell volume | 700.9 ± 0.7 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0545 |
Residual factor for significantly intense reflections | 0.04 |
Weighted residual factors for significantly intense reflections | 0.0979 |
Weighted residual factors for all reflections included in the refinement | 0.1074 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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