Information card for entry 7044289

Structure parameters

• Formula: C8 H14 N18 O8
• Calculated formula: C8 H14 N18 O8
• SMILES: C1(c2c(non2)N=N([O-])=O)=NOC(c2c(non2)N=N([O-])=O)=NO1.C(=[NH2+])(N)NN.C(=[NH2+])(NN)N
• Title of publication: An interesting 1,4,2,5-dioxadiazine-furazan system: structural modification by incorporating versatile functionalities
• Authors of publication: Yu, Qiong; Cheng, Guangbin; Ju, Xuehai; Lu, Chunxu; Lin, Qiuhan; Yang, Hongwei
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 21.716 ± 0.002 Å
• b: 6.6158 ± 0.0006 Å
• c: 16.972 ± 0.002 Å
• α: 90°
• β: 129.579 ± 0.003°
• γ: 90°
• Cell volume: 1879.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No