Information card for entry 2020941

Structure parameters

• Chemical name: Bis[amino(hydrazinyl)methylidene]azanium 5,5'-[1,2,4,5-tetrazine-3,6-diylbis(azanediyl)]bis(1<i>H</i>-1,2,3,4-tetrazol-1-ide) dihydrate
• Formula: C6 H20 N22 O2
• Calculated formula: C6 H20 N22 O2
• Title of publication: The synthesis, crystal structure and thermal properties of an energetic compound: the hydrated azanium salt of 3,6-bis[(1<i>H</i>-1,2,3,4-tetrazol-5-yl)amino]-1,2,4,5-tetrazine
• Authors of publication: Liu, Qing; Chen, Xiang; Cao, Wenli; Yang, Jin; Zhang, Wenhui; Ren, Yinghui; Ma, Haixia; Zhao, Fengqi; Hu, Rongzu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 11
• Pages of publication: 941 - 945
• a: 12.231 ± 0.006 Å
• b: 3.919 ± 0.002 Å
• c: 17.968 ± 0.009 Å
• α: 90°
• β: 92.949 ± 0.009°
• γ: 90°
• Cell volume: 860.1 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes