Information card for entry 7705108

Structure parameters

• Formula: C4 H8 N10 O3
• Calculated formula: C4 H8 N10 O3
• SMILES: O=N(=O)c1nc(N)n(n1)Cc1[n-]nnn1.O[NH3+]
• Title of publication: Azo- and methylene-bridged mixed azoles for stable and insensitive energetic applications.
• Authors of publication: Chinnam, Ajay Kumar; Yu, Qiong; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 33
• Pages of publication: 11498 - 11503
• a: 4.2376 ± 0.0003 Å
• b: 7.3733 ± 0.0005 Å
• c: 15.1316 ± 0.001 Å
• α: 96.429 ± 0.003°
• β: 94.148 ± 0.003°
• γ: 96.09 ± 0.003°
• Cell volume: 465.46 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No