Information card for entry 7240219

Structure parameters

• Common name: DMA-BTO
• Formula: C4 H9 N9 O2
• Calculated formula: C4 H9 N9 O2
• SMILES: On1nnnc1c1n([O-])nnn1.[NH2+](C)C
• 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: 11.6746 ± 0.0005 Å
• b: 8.8149 ± 0.0003 Å
• c: 18.171 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1869.99 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No