Information card for entry 7044288

Structure parameters

• Formula: C6 H8 N12 O10
• Calculated formula: C6 H8 N12 O10
• 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: 12.4278 ± 0.0018 Å
• b: 4.1913 ± 0.0005 Å
• c: 14.865 ± 0.0019 Å
• α: 90°
• β: 113.668 ± 0.005°
• γ: 90°
• Cell volume: 709.17 ± 0.16 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 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: 0.0782
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No