Information card for entry 7247102

Structure parameters

• Formula: C15 H31 Cl4 Cu3 N31 O20
• Calculated formula: C15 H31 Cl4 Cu3 N31 O20
• SMILES: c1(N)nc(N)n2Cc3[n]4[Cu]5([n]12)([n]1c(n(c2Cn6c(N)nc(N)[n]6[Cu]6([n]7c(n(c8Cn9c(N)nc(N)[n]9[Cu]([n]4c(n3N)N)([n]78)[OH]56)N)N)[n]12)N)N)OCl(=O)(=O)=O.N(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Cupric coordination compounds with multiple anions: a promising strategy for the regulation of energetic materials
• Authors of publication: Xia, Liang-hong; Wang, Yan-na; Yang, Xiao-ming; Liang, Lin-na; Li, Zhi-min; Zhang, Tong-lai
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 32
• Pages of publication: 22549 - 22558
• a: 22.0613 ± 0.0013 Å
• b: 13.9583 ± 0.0008 Å
• c: 14.5135 ± 0.0008 Å
• α: 90°
• β: 95.203 ± 0.001°
• γ: 90°
• Cell volume: 4450.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.1327
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.2038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No