Information card for entry 7112931

Structure parameters

• Formula: C54 H88 Cu7 N18 O32
• Calculated formula: C54 H88 Cu7 N18 O32
• SMILES: Cc1c(c(C)[n]2n1[Cu]134[n]5n(c(C)c(N(=O)=O)c5C)[Cu]567[n]8c(C)c(c(n8[Cu]82([O]17)(OCC)[O]=C([O]8[Cu]12([O]5C(=[O]6)C)([O]4C(=[O]3)C)[O]3C(=[O][Cu]453([n]3c(c(c(C)n3[Cu]36([n]7n(c(C)c(N(=O)=O)c7C)[Cu]7([n]8c(c(c(C)n48)N(=O)=O)C)([O]53)[O]1C(C)=[O]7)[O]=C(C)[O]26)N(=O)=O)C)OCC)C)C)C)N(=O)=O)N(=O)=O.C(C)O.C(C)O.C(C)O.C(C)O
• 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: 13.329 ± 0.002 Å
• b: 18.527 ± 0.003 Å
• c: 16.144 ± 0.003 Å
• α: 90°
• β: 101.4 ± 0.003°
• γ: 90°
• Cell volume: 3908 ± 1.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No