Information card for entry 7060064

Structure parameters

• Formula: C10 H44 Ca2 N20 O26
• Calculated formula: C10 H44 Ca2 N20 O26
• SMILES: [Ca]1([OH2][Ca]([OH2]1)([OH2])([OH2])([OH2])([OH2])([OH2])[OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O=N([O-])=Nc1[nH]nc(n1)Cc1n[nH]c(N=N([O-])=O)n1.n1c([nH]nc1Cc1nc([nH]n1)N=N([O-])=O)N=N([O-])=O.O.O.O.O
• Title of publication: Insensitive energetic compounds: alkaline earth metal salts of 5,5′-dinitramino-3,3′-methylene-1H-1,2,4-bistriazolate
• Authors of publication: Wang, Yanna; Yang, Xiaoming; Hu, Jie; Li, Haibo; Li, Zhimin; Zhang, Tonglai
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 44
• Pages of publication: 19054 - 19060
• a: 20.691 ± 0.004 Å
• b: 8.2319 ± 0.0016 Å
• c: 21.708 ± 0.004 Å
• α: 90°
• β: 91.83 ± 0.03°
• γ: 90°
• Cell volume: 3695.6 ± 1.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153.15 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: 0.1412
• Residual factor for significantly intense reflections: 0.123
• Weighted residual factors for significantly intense reflections: 0.281
• Weighted residual factors for all reflections included in the refinement: 0.2933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.238
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No