Information card for entry 7239683

Structure parameters

• Common name: H2BNT.2DMSO
• Formula: C8 H16 N10 O6 S2
• Calculated formula: C8 H16 N10 O6 S2
• Title of publication: Crystal structure evolution of the high energetic compound carbonic dihydrazidinium bis[3-(5-nitroimino-1,2,4-triazolate)] induced by solvents
• Authors of publication: Ren, Jianrong; Chen, Dong; Liu, Guangrui; Wang, Kangcai; Fan, Guijuan; Yu, Yanwu; Zhang, Chaoyang; Li, Hongzhen
• Journal of publication: CrystEngComm
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 3
• Pages of publication: 593 - 601
• a: 12.991 ± 0.0007 Å
• b: 4.6699 ± 0.0002 Å
• c: 14.4974 ± 0.0007 Å
• α: 90°
• β: 95.171 ± 0.002°
• γ: 90°
• Cell volume: 875.93 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0482
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No