Information card for entry 7005024

Structure parameters

• Formula: C99 H81 Cu6 N19 O2 P2
• Calculated formula: C99 H81 Cu6 N19 O2 P2
• SMILES: [Cu]123n4[n](c(cc4c4ccccc4)c4ccccc4)[Cu]45[O]6[Cu]7(n8[n](c(cc8c8ccccc8)c8ccccc8)[Cu]8([O]1[Cu](n1[n](c(cc1c1ccccc1)c1ccccc1)[Cu]6([n]1n7ccc1)n1[n]4ccc1)([n]1n8ccc1)n1[n]3ccc1)[n]1n2ccc1)[n]1n5ccc1.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: 17.977 ± 0.019 Å
• b: 25.31 ± 0.03 Å
• c: 22.76 ± 0.02 Å
• α: 90°
• β: 109.884 ± 0.018°
• γ: 90°
• Cell volume: 9738 ± 18 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 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: 0.1191
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.2014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No