Information card for entry 4339931

Structure parameters

• Formula: C31 H44.97 Cu3 F3 N6 Na O9 S
• Calculated formula: C31 H44.968 Cu3 F3 N6 Na O9 S
• SMILES: c1cccc2C3(C)CN(C(=O)C)[Cu]45[Cu]67([Cu]84([n]4ccccc4C(CN5C(=O)C)(C)C[N]8=C(C)O7)OC(=[N]6C3)C)[n]12.C(F)(F)(F)S(=O)(=O)[O-].[Na+].C1CCCO1.O
• Title of publication: Delocalized mixed-valence bi- and trinuclear complexes with short Cu-Cu bonds.
• Authors of publication: Yang, Lei; Powell, Douglas R.; Klein, Eric L.; Grohmann, Andreas; Houser, Robert P.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 17
• Pages of publication: 6831 - 6833
• a: 12.633 ± 0.003 Å
• b: 19.231 ± 0.005 Å
• c: 15.626 ± 0.005 Å
• α: 90°
• β: 93.685 ± 0.009°
• γ: 90°
• Cell volume: 3788.4 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.123
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No