Information card for entry 4028415

Structure parameters

• Formula: C5 H5 N5 O
• Calculated formula: C5 H5 N5 O
• SMILES: O=c1[nH]c2n(nnn2)c(c1)C
• Title of publication: Long-Range 1H-15N J Couplings Providing a Method for Direct Studies of the Structure and Azide-Tetrazole Equilibrium in a Series of Azido-1,2,4-triazines and Azidopyrimidines
• Authors of publication: Tatyana S. Shestakova; Zakhar O. Shenkarev; Sergey L. Deev; Oleg N. Chupakhin; Igor A. Khalymbadzha; Vladimir L. Rusinov; Alexander S. Arseniev
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 6975 - 6982
• a: 5.5792 ± 0.0007 Å
• b: 7.6582 ± 0.0004 Å
• c: 14.7901 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 631.93 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.073
• 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