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Information card for entry 7707739
Preview
| Coordinates | 7707739.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1-ethylacetyl-5H-tetrazole |
|---|---|
| Chemical name | 2-(1H-tetrazol-1-yl)ethyl acetate |
| Formula | C5 H8 N4 O2 |
| Calculated formula | C5 H8 N4 O2 |
| SMILES | O(C(=O)C)CCn1nnnc1 |
| 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 | 7.6852 ± 0.0009 Å |
| b | 14.3722 ± 0.0013 Å |
| c | 6.6944 ± 0.0006 Å |
| α | 90° |
| β | 104.152 ± 0.01° |
| γ | 90° |
| Cell volume | 716.98 ± 0.13 Å3 |
| Cell temperature | 106 K |
| Ambient diffraction temperature | 106 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0494 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0746 |
| Weighted residual factors for all reflections included in the refinement | 0.083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| 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. |
7707739.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. |
7707739.cif |
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