Information card for entry 7707739

Structure parameters

• 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 ų
• 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