Information card for entry 4517638

Structure parameters

• Formula: C8 H4 N14 O7
• Calculated formula: C8 H4 N14 O7
• SMILES: n1(c(c2nnn[nH]2)c(no1)c1n(onc1c1non(c1c1[nH]nnn1)=O)=O)=O.O
• Title of publication: 3,4-Bis(3-tetrazolylfuroxan-4-yl)furoxan: A Linear C-C Bonded Pentaheterocyclic Energetic Material with High Heat of Formation and Superior Performance.
• Authors of publication: Zhai, Lianjie; Bi, Fuqiang; Zhang, Junlin; Zhang, Jiarong; Li, Xiangzhi; Wang, Bozhou; Chen, Sanping
• Journal of publication: ACS omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 19
• Pages of publication: 11115 - 11122
• a: 5.383 ± 0.003 Å
• b: 12.923 ± 0.007 Å
• c: 43.54 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3029 ± 3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No