Information card for entry 7703715

Structure parameters

• Formula: C13.33 H19.64 N12 O5.49 S2.67
• Calculated formula: C13.3333 H19.6373 N12 O5.48533 S2.66667
• 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: 5.2901 ± 0.0003 Å
• b: 18.3313 ± 0.0011 Å
• c: 33.371 ± 0.002 Å
• α: 90°
• β: 92.366 ± 0.002°
• γ: 90°
• Cell volume: 3233.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.115
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No