Information card for entry 7044286

Structure parameters

• Formula: C10 H4 N16 O20
• Calculated formula: C10 H4 N16 O20
• SMILES: C1(=NOC(=NO1)c1c(non1)N(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)c1c(non1)N(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O
• 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: 17.477 ± 0.003 Å
• b: 6.0354 ± 0.0007 Å
• c: 21.647 ± 0.003 Å
• α: 90°
• β: 94.787 ± 0.006°
• γ: 90°
• Cell volume: 2275.4 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1743
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No