Information card for entry 7207714

Structure parameters

• Chemical name: (E)-2-(5-(nitroimino)-4,5-dihydro-1H-tetrazol-1-yl)acetic acid hydrate
• Formula: C3 H6 N6 O5
• Calculated formula: C3 H6 N6 O5
• SMILES: N1(N=NN/C1=N\N(=O)=O)CC(=O)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: 23.169 ± 0.0014 Å
• b: 8.6022 ± 0.0005 Å
• c: 8.0337 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1601.15 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0954
• 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