Information card for entry 7240221

Structure parameters

• Formula: C5 H11 N9 O4
• Calculated formula: C5 H11 N9 O4
• SMILES: [O-]n1nnnc1c1n(O)nnn1.O[NH+]=C(C)C.O
• Title of publication: Crystal structure evolution of an energetic compound dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate induced by solvents
• Authors of publication: Xu, Xin; Chen, Dong; Li, Hongzhen; Yan, Mi; Xiong, Ying; Zhao, Haixia; Xu, Rong
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 20
• Pages of publication: 11939 - 11944
• a: 6.811 ± 0.0005 Å
• b: 7.3961 ± 0.0005 Å
• c: 11.6431 ± 0.0009 Å
• α: 73.627 ± 0.002°
• β: 82.716 ± 0.002°
• γ: 83.323 ± 0.002°
• Cell volume: 556.19 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0551
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No