Information card for entry 7005025

Structure parameters

• Formula: C101 H79 Cl10 Cu6 N19 O2 P2
• Calculated formula: C101 H79 Cl10 Cu6 N19 O2 P2
• SMILES: [Cu]123[n]4n(c(cc4c4ccccc4)c4ccccc4)[Cu]45[O]6[Cu]7(n8[n](c(cc8c8ccccc8)c8ccccc8)[Cu]8([O]1[Cu]([n]1n(c(cc1c1ccccc1)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.ClCCl.ClCCl.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 11.6703 ± 0.0014 Å
• b: 20.722 ± 0.002 Å
• c: 21.286 ± 0.003 Å
• α: 97.971 ± 0.002°
• β: 90.476 ± 0.002°
• γ: 90.654 ± 0.002°
• Cell volume: 5097.3 ± 1.1 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No