Information card for entry 7044292

Structure parameters

• Formula: C10 H6 N14 O16
• Calculated formula: C10 H6 N14 O16
• SMILES: c1(C2=NOC(=NO2)c2c(non2)NCC(N(=O)=O)(N(=O)=O)N(=O)=O)c(NCC(N(=O)=O)(N(=O)=O)N(=O)=O)non1
• 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: 6.0094 ± 0.0009 Å
• b: 29.742 ± 0.005 Å
• c: 6.0976 ± 0.001 Å
• α: 90°
• β: 114.883 ± 0.006°
• γ: 90°
• Cell volume: 988.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1284
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No