Information card for entry 7154683

Structure parameters

• Formula: C5 H6 N6
• Calculated formula: C5 H6 N6
• SMILES: n1c(n2nnnc2cc1)NC
• Title of publication: Steering the azido-tetrazole equilibrium of 4-azidopyrimidines via substituent variation - implications for drug design and azide-alkyne cycloadditions.
• Authors of publication: Thomann, A.; Zapp, J.; Hutter, M.; Empting, M.; Hartmann, R. W.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 43
• Pages of publication: 10620 - 10630
• a: 3.9589 ± 0.0003 Å
• b: 10.9827 ± 0.0008 Å
• c: 15.3508 ± 0.0012 Å
• α: 90°
• β: 93.0963 ± 0.0019°
• γ: 90°
• Cell volume: 666.47 ± 0.09 ų
• Cell temperature: 132 ± 2 K
• Ambient diffraction temperature: 132 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No