Information card for entry 7044287

Structure parameters

• Formula: C6 H10 N12 O9
• Calculated formula: C6 H10 N12 O9
• 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: 8.3127 ± 0.0007 Å
• b: 8.4521 ± 0.0008 Å
• c: 10.3335 ± 0.0009 Å
• α: 84.769 ± 0.004°
• β: 83.777 ± 0.003°
• γ: 85.505 ± 0.003°
• Cell volume: 717.02 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No