Information card for entry 7005026

Structure parameters

• Formula: C105 H86 Cl13 Cu6 N19 O3 P2
• Calculated formula: C105 H86 Cl13 Cu6 N19 O3 P2
• SMILES: [Cu]123[n]4n(c(c(Cl)c4c4ccccc4)c4ccccc4)[Cu]45[O]6[Cu]7(n8[n](c(c(Cl)c8c8ccccc8)c8ccccc8)[Cu]8([O]1[Cu]([n]1n(c(c(Cl)c1c1ccccc1)c1ccccc1)[Cu]6([n]1n7cc(Cl)c1)n1[n]4cc(Cl)c1)([n]1n8cc(Cl)c1)n1[n]3cc(Cl)c1)[n]1n2cc(Cl)c1)[n]1n5cc(Cl)c1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.ClCCl.O(CC)CC
• Title of publication: Trigonal-prismatic CuII6-pyrazolato cages: structural and electrochemical study, evidence of charge delocalisation.
• Authors of publication: Mezei, Gellert; Rivera-Carrillo, Marlyn; Raptis, Raphael G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 1
• Pages of publication: 37 - 40
• a: 19.588 ± 0.002 Å
• b: 20.268 ± 0.002 Å
• c: 27.541 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10934 ± 2 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No