Information card for entry 7703714

Structure parameters

• Formula: C8 H2 N12 O6
• Calculated formula: C8 H2 N12 O6
• Title of publication: A novel energetic framework combining the advantages of furazan and triazole: a design for high-performance insensitive explosives.
• Authors of publication: Ma, Jinchao; Yang, Hongwei; Tang, Jie; Zhang, Guojie; Yi, Zhenxin; Zhu, Shunguan; Cheng, Guangbin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 15
• Pages of publication: 4675 - 4679
• a: 7.6311 ± 0.0009 Å
• b: 9.9671 ± 0.0011 Å
• c: 16.9752 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1291.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No