Information card for entry 4335268

Structure parameters

• Chemical name: 1H-tetrazole-5-acetic acid
• Formula: C3 H4 N4 O2
• Calculated formula: C3 H4 N4 O2
• SMILES: c1(CC(=O)O)[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: 7.2196 ± 0.0011 Å
• b: 7.3128 ± 0.001 Å
• c: 10.0239 ± 0.0014 Å
• α: 90°
• β: 102.734 ± 0.003°
• γ: 90°
• Cell volume: 516.2 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0457
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No