Information card for entry 1529387

Structure parameters

• Formula: C3 H8 F N4 O2
• Calculated formula: C2 H4 F N6 O3
• Title of publication: Crystal and molecular structure of nitraminotetrazole and nitramino-1,2,4-triazole. IV. 5-nitraminotetrazole sodium salt sesquihydrate
• Authors of publication: A.M. Astakhov; A.D. Vasiliev; M.S. Molokeev; L.A. Kruglyakova; A.M. Sirotinin; R.S. Stepanov
• Journal of publication: Journal of Structural Chemistry
• Year of publication: 2004
• Journal volume: 45
• Journal issue: 3
• Pages of publication: 537 - 540
• a: 3.551 ± 0.001 Å
• b: 21.834 ± 0.004 Å
• c: 9.075 ± 0.002 Å
• α: 90°
• β: 110.68 ± 0.03°
• γ: 90°
• Cell volume: 658.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0634
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1767
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 1.5406 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes