Information card for entry 7207716

Structure parameters

• Chemical name: bis(4-amino-4H-1,2,4-triazol-1-ium) ((E)-4-(carboxylatomethyl)-5- (nitroimino)-4,5-dihydrotetrazol-1-ide)
• Formula: C7 H12 N14 O4
• Calculated formula: C7 H12 N14 O4
• SMILES: n1(nnnc1N=N([O-])=O)CC(=O)[O-].n1(cn[nH+]c1)N.n1(cn[nH+]c1)N
• 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: 5.4438 ± 0.0008 Å
• b: 16.02 ± 0.002 Å
• c: 17.071 ± 0.003 Å
• α: 90°
• β: 92.374 ± 0.002°
• γ: 90°
• Cell volume: 1487.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No