Information card for entry 1529413

Structure parameters

• Formula: C2 H2 N7 O2
• Calculated formula: C2 H7 N7 O2
• SMILES: O=N([O-])=Nc1[nH]nnn1.[NH3+]C
• Title of publication: Crystal and molecular structure of nitraminotetrazoles and nitramino-1,2,4-triazoles. V. 5-nitraminotetrazole methylammonium salt
• Authors of publication: A.M. Astakhov; A.D. Vasiliev; M.S. Molokeev; A.M. Sirotinin; R.S. Stepanov
• Journal of publication: Journal of Structural Chemistry
• Year of publication: 2005
• Journal volume: 46
• Journal issue: 3
• Pages of publication: 517 - 522
• a: 6.541 ± 0.002 Å
• b: 19.157 ± 0.004 Å
• c: 10.726 ± 0.002 Å
• α: 90°
• β: 96.24 ± 0.02°
• γ: 90°
• Cell volume: 1336.1 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes