Information card for entry 7207715

Structure parameters

• Chemical name: 2-(1H-tetrazol-1-yl)acetic acid
• Formula: C3 H4 N4 O2
• Calculated formula: C3 H4 N4 O2
• SMILES: n1nnn(c1)CC(=O)O
• Title of publication: Energetic salts based on nitroiminotetrazole-containing acetic acid
• Authors of publication: Joo, Young-Hyuk; Gao, Haixiang; Parrish, Damon A.; Cho, Soo Gyeong; Goh, Eun Mee; Shreeve, Jean'ne M.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2012
• Journal volume: 22
• Journal issue: 13
• Pages of publication: 6123
• a: 12.4884 ± 0.0007 Å
• b: 5.0947 ± 0.0003 Å
• c: 17.4942 ± 0.001 Å
• α: 90°
• β: 99.941 ± 0.001°
• γ: 90°
• Cell volume: 1096.35 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0416
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No