Information card for entry 4025879

Structure parameters

• Formula: C6 H9 N7 O3
• Calculated formula: C6 H9 N7 O3
• SMILES: O(C(=O)c1nn2nnnc2nc1N)CC.O
• Title of publication: Selective 15N-Labeling and Analysis of 13C-15N J Couplings as an Effective Tool for Studying the Structure and Azide-Tetrazole Equilibrium in a Series of Tetrazolo[1,5-b][1,2,4]triazines and Tetrazolo[1,5-a]pyrimidines
• Authors of publication: Sergey L. Deev; Zakhar O. Shenkarev; Tatyana S. Shestakova; Oleg N. Chupakhin; Vladimir L. Rusinov; Alexander S. Arseniev
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 8487 - 8497
• a: 5.2462 ± 0.0004 Å
• b: 9.242 ± 0.0006 Å
• c: 10.221 ± 0.0006 Å
• α: 88.875 ± 0.005°
• β: 81.197 ± 0.006°
• γ: 87.307 ± 0.006°
• Cell volume: 489.15 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No