Information card for entry 8107623

Structure parameters

• Formula: C11 H19 N7 O9
• Calculated formula: C11 H19 N7 O9
• SMILES: C1(=N\N(=O)=O)\NC(=N\N(=O)=O)/NC(=O)N1.C1COCCO1.C1COCCO1
• Title of publication: The crystal structure of the co-crystal 1,4-dioxane–4,6-bis(nitroimino)-1,3,5-triazinan-2-one(2/1), C11H19N7O9
• Authors of publication: Guannan, Zhao; Tong, Zhang; Jun, Chen; Hongxia, Pan; LiZhen, Chen; Jianlong, Wang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 5
• Pages of publication: 1001 - 1003
• a: 6.2578 ± 0.0002 Å
• b: 15.4188 ± 0.0005 Å
• c: 17.6841 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1706.3 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No