Information card for entry 7243076

Structure parameters

• Formula: C8 H15 N17 O2 S2
• Calculated formula: C8 H15 N17 O2 S2
• SMILES: c1(Nc2nnnn2c2n[nH]nn2)nnnn1c1n[nH]nn1.CS(C)=O.CS(C)=O
• Title of publication: Imino-bridged N-rich energetic materials: C4H3N17 and their derivatives assembled from the powerful combination of four tetrazoles
• Authors of publication: Liu, Yifei; Dong, Zhen; Yang, Rui; Li, Haiyan; Liu, Yaxin; Ye, Zhiwen
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 31
• Pages of publication: 5377 - 5384
• a: 13.226 ± 0.002 Å
• b: 10.403 ± 0.002 Å
• c: 7.7069 ± 0.0015 Å
• α: 90°
• β: 117.138 ± 0.005°
• γ: 90°
• Cell volume: 943.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No