Information card for entry 1559751

Structure parameters

• Chemical name: 2-amino-4,6-diazido-1,3,5-triazine
• Formula: C3 H2 N10
• Calculated formula: C3 H2 N10
• SMILES: N(=N#N)c1nc(N=N#N)nc(n1)N
• Title of publication: Transition-metal-mediated reduction and reversible double-cyclization of cyanuric triazide to an asymmetric bitetrazolate involving cleavage of the six-membered aromatic ring.
• Authors of publication: Vaddypally, Shivaiah; Kiselev, Vitaly G.; Byrne, Alex N.; Goldsmith, C. Franklin; Zdilla, Michael J.
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 2268 - 2275
• a: 8.018 ± 0.004 Å
• b: 4.669 ± 0.003 Å
• c: 18.877 ± 0.01 Å
• α: 90°
• β: 101.238 ± 0.01°
• γ: 90°
• Cell volume: 693.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 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: 0.0772
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No