Information card for entry 7245772

Structure parameters

• Formula: C7 H12 N12 O4 S
• Calculated formula: C7 H12 N12 O4 S
• SMILES: S(=O)(C)C.O=N(=O)N=C1NC(=C(N1)c1[nH]nnn1)c1[nH]nnn1.O
• Title of publication: Insensitive nitrogen-rich compounds with a planar 2D configuration based on an imidazole–tetrazole
• Authors of publication: Qin, Yaqi; Yang, Feng; Xu, Yuangang; Wang, Pengcheng; Lin, Qiuhan; Lu, Ming
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 7.3452 ± 0.0003 Å
• b: 7.7532 ± 0.0004 Å
• c: 13.116 ± 0.0006 Å
• α: 81.172 ± 0.002°
• β: 87.255 ± 0.002°
• γ: 80.148 ± 0.002°
• Cell volume: 727.03 ± 0.06 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No