Information card for entry 7112933

Structure parameters

• Formula: C54 H74 Cu7 N24 O26
• Calculated formula: C54 H74 Cu7 N24 O26
• SMILES: Cc1c(c(C)[n]2n1[Cu]134([n]5n(c(C)c(N(=O)=O)c5C)[Cu]567[OH]1[Cu]12(n2c(C)c(c([n]52)C)N(=O)=O)[O]=C(C)[O]1[Cu]12([O]4C(=[O]3)C)([O]6C(=[O]7)C)[O]3C(=[O][Cu]453(n3c(C)c(c(C)[n]3[Cu]36(n7c(C)c(c([n]7[Cu]7(n8[n]4c(c(N(=O)=O)c8C)C)([OH]53)[O]=C(C)[O]27)C)N(=O)=O)[O]=C(C)[O]16)N(=O)=O)[N]#CC)C)[N]#CC)N(=O)=O.C(#N)C.N#CC.C(#N)C.C(#N)C
• Title of publication: Single-crystal-to-single-crystal structural transformations of two sandwich-like Cu(ii) pyrazolate complexes and their excellent catalytic performances in MMA polymerization.
• Authors of publication: Li, Hong-Xi; Ren, Zhi-Gang; Liu, Dong; Chen, Yang; Lang, Jian-Ping; Cheng, Zhen-Ping; Zhu, Xiu-Lin; Abrahams, Brendan F.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 44
• Pages of publication: 8430 - 8432
• a: 11.638 ± 0.002 Å
• b: 13.075 ± 0.003 Å
• c: 13.262 ± 0.003 Å
• α: 100.86 ± 0.03°
• β: 93.47 ± 0.03°
• γ: 104.97 ± 0.03°
• Cell volume: 1901.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1042
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No