Information card for entry 7101437

Structure parameters

• Common name: C2 H2 N7 O2, C H6 N3
• Formula: C3 H8 N10 O2
• Calculated formula: C3 H8 N10 O2
• SMILES: NC(=[NH2+])N.O=N(=O)[N-]c1nnc(nn1)N
• Title of publication: 3-Amino-6-nitroamino-tetrazine (ANAT)-Based Energetic Salts
• Authors of publication: J. M. Shreeve; Haixiang Gao; M. Hiskey; Brendan Twamley; Ruihu Wang.
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 38
• a: 8.155 ± 0.002 Å
• b: 15.305 ± 0.004 Å
• c: 6.8667 ± 0.0018 Å
• α: 90°
• β: 99.895 ± 0.005°
• γ: 90°
• Cell volume: 844.3 ± 0.4 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 4
• 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: 0.034
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No