Information card for entry 4518808

Structure parameters

• Formula: C4 H5 Cl N6 O6
• Calculated formula: C4 H5 Cl N6 O6
• SMILES: Cl(=O)(=O)(=O)[O-].o1n(=O)c2c(n1)c(n[nH+]c2N)N
• Title of publication: Self-Assembly of Nitrogen-Rich Heterocyclic Compounds with Oxidants for the Development of High-Energy Materials.
• Authors of publication: Zheng, Yue; Qi, Xiujuan; Chen, Sitong; Song, Siwei; Zhang, Yaping; Wang, Kangcai; Zhang, Qinghua
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2021
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 28390 - 28397
• a: 6.519 ± 0.0003 Å
• b: 11.9913 ± 0.0004 Å
• c: 11.7693 ± 0.0004 Å
• α: 90°
• β: 91.414 ± 0.001°
• γ: 90°
• Cell volume: 919.74 ± 0.06 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• 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: 0.0742
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1127
• 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