Information card for entry 7058759

Structure parameters

• Formula: C12 H16 N36 O5 Zn2
• Calculated formula: C12 H16 N36 O5 Zn2
• Title of publication: Crystal structures, thermodynamics and accelerating thermal decomposition of RDX: two new energetic coordination polymers based on a Y-shaped ligand of tris(5-aminotetrazole)triazine
• Authors of publication: Wu, Shuo; Lin, Guowei; Yang, Zhengyi; Yang, Qi; Wei, Qing; Xie, Gang; Chen, Sanping; Gao, Shengli; Lu, Jack Y.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 36
• Pages of publication: 14336
• a: 12.4524 ± 0.0016 Å
• b: 9.1886 ± 0.001 Å
• c: 25.704 ± 0.003 Å
• α: 90°
• β: 93.345 ± 0.003°
• γ: 90°
• Cell volume: 2936 ± 0.6 ų
• Cell temperature: 220 K
• Ambient diffraction temperature: 220 K
• Number of distinct elements: 5
• 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: 0.1881
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.2461
• Weighted residual factors for all reflections included in the refinement: 0.2899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No