Information card for entry 4335269

Structure parameters

• Chemical name: ethyl-2(1H-tetrazole-5-yl)acetate
• Formula: C5 H8 N4 O2
• Calculated formula: C5 H8 N4 O2
• SMILES: c1(CC(=O)OCC)[nH]nnn1
• Title of publication: Energetic High-Nitrogen Compounds: 5-(Trinitromethyl)-2H-tetrazole and -tetrazolates, Preparation, Characterization, and Conversion into 5-(Dinitromethyl)tetrazoles
• Authors of publication: Ralf Haiges; Karl O. Christe
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 7249 - 7260
• a: 9.784 ± 0.0003 Å
• b: 11.0429 ± 0.0004 Å
• c: 6.5982 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 712.89 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No