Information card for entry 4025878

Structure parameters

• Formula: C4 H3 N5
• Calculated formula: C4 H3 N5
• SMILES: n12c(nccc1)nnn2
• 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: 7.0702 ± 0.0004 Å
• b: 5.6183 ± 0.0002 Å
• c: 13.1708 ± 0.0008 Å
• α: 90°
• β: 99.457 ± 0.005°
• γ: 90°
• Cell volume: 516.07 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• 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: 0.0424
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No