Information card for entry 7044103

Structure parameters

• Formula: C8 H8 Cu N14 O4
• Calculated formula: C8 H8 Cu N14 O4
• SMILES: c12c3n[nH]c[n]3[Cu]3([n]1nn[nH]2)(OC=O)([n]1c(c2[n]3nn[nH]2)n[nH]c1)OC=O
• Title of publication: Axial substitution of precursor resulted in two high-energy copper(II) complexes with superior detonation performances
• Authors of publication: Li, Xin; Yang, Qi; Wei, Qing; Xie, Gang; Chen, Sanping; Gao, Sheng-li
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 6.276 ± 0.003 Å
• b: 14.093 ± 0.006 Å
• c: 8.649 ± 0.003 Å
• α: 90°
• β: 99.608 ± 0.005°
• γ: 90°
• Cell volume: 754.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0984
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No