Information card for entry 7037853

Structure parameters

• Formula: C8 H20 Ca2 N16 O12
• Calculated formula: C8 H20 Ca2 N16 O12
• SMILES: c1(nncn1/N=N/n1c([O-])nnc1)[O-].[Ca+2].O.O.O.O
• Title of publication: Nitrogen-rich 4,4'-azo bis(1,2,4-triazolone) salts-the synthesis and promising properties of a new family of high-density insensitive materials.
• Authors of publication: Zhu, Jiaping; Jin, Shaohua; Wan, Li; Zhang, Chunyuan; Li, Lijie; Chen, Shusen; Shu, Qinghai
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 8
• Pages of publication: 3590 - 3598
• a: 7.555 ± 0.003 Å
• b: 7.692 ± 0.003 Å
• c: 11.022 ± 0.005 Å
• α: 75.555 ± 0.015°
• β: 87.243 ± 0.016°
• γ: 61.775 ± 0.012°
• Cell volume: 544.7 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.2191
• Weighted residual factors for all reflections included in the refinement: 0.2421
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No