Information card for entry 7044290

Structure parameters

• Formula: C8 H10 N22 O8
• Calculated formula: C8 H10 N22 O8
• SMILES: C1(=NOC(=NO1)c1c(non1)N=N([O-])=O)c1c(non1)N=N([O-])=O.c1(n(nn[nH+]1)N)N.c1(n(nn[nH+]1)N)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: 13.336 ± 0.0014 Å
• b: 4.4928 ± 0.0005 Å
• c: 16.633 ± 0.002 Å
• α: 90°
• β: 96.477 ± 0.004°
• γ: 90°
• Cell volume: 990.22 ± 0.19 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: 0.0959
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No