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Information card for entry 7707740
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| Coordinates | 7707740.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2-nitratoethyl-5H-tetrazole |
|---|---|
| Chemical name | 2-nitratoethyl-5H-tetrazole |
| Formula | C3 H5 N5 O3 |
| Calculated formula | C3 H5 N5 O3 |
| SMILES | O(N(=O)=O)CCn1nncn1 |
| Title of publication | Nitratoethyl-5H-tetrazoles: improving the oxygen balance through application of organic nitrates in energetic coordination compounds. |
| Authors of publication | Gruhne, Michael S.; Lenz, Tobias; Rösch, Markus; Lommel, Marcus; Wurzenberger, Maximilian H. H.; Klapötke, Thomas M; Stierstorfer, Jörg |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2021 |
| Journal volume | 50 |
| Journal issue | 31 |
| Pages of publication | 10811 - 10825 |
| a | 7.3292 ± 0.0008 Å |
| b | 14.3427 ± 0.0015 Å |
| c | 6.3485 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 667.36 ± 0.11 Å3 |
| Cell temperature | 128 K |
| Ambient diffraction temperature | 128 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0496 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0733 |
| Weighted residual factors for all reflections included in the refinement | 0.0806 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| 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 |
|---|---|---|---|
| 268787 (current) | 2021-09-06 | cif/ Updating files of 7707739, 7707740, 7707741, 7707742, 7707743, 7707744, 7707745, 7707746, 7707747, 7707748, 7707749, 7707750, 7707751, 7707752, 7707753, 7707754, 7707755, 7707756, 7707757, 7707758 Original log message: Adding full bibliography for 7707739--7707758.cif. |
7707740.cif |
| 266797 | 2021-06-30 | cif/ Adding structures of 7707739, 7707740, 7707741, 7707742, 7707743, 7707744, 7707745, 7707746, 7707747, 7707748, 7707749, 7707750, 7707751, 7707752, 7707753, 7707754, 7707755, 7707756, 7707757, 7707758 via cif-deposit CGI script. |
7707740.cif |
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Users of the data should acknowledge the original authors of the
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