Information card for entry 4031352

Structure parameters

• Formula: C2 H6 N6 O2
• Calculated formula: C2 H6 N6 O2
• SMILES: O=N([O-])=Nc1ncn[nH]1.[NH4+]
• Title of publication: Nitroimines: II. Structure of Nitroamino-1,2,4-triazoles
• Authors of publication: A.M. Astakhov; A.D. Vasiliev; M.S. Molokeev; V.A. Revenko; R.S. Stepanov
• Journal of publication: Russian Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 41
• Journal issue: 6
• Pages of publication: 910 - 915
• a: 3.8221 ± 0.0002 Å
• b: 16.9654 ± 0.0009 Å
• c: 9.0963 ± 0.0004 Å
• α: 90°
• β: 95.104 ± 0.004°
• γ: 90°
• Cell volume: 587.5 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54056 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes