Information card for entry 4339930

Structure parameters

• Formula: C31 H44 Cu3 F3 N6 Na O8 S
• Calculated formula: C26 H34 Cu3 N6 Na0.5 O4
• SMILES: [Na+].[Cu]1234[Cu]567[Cu]1(N(CC(c1[n]2cccc1)(C)CN3C(=[O]5)C)C(=O)C)N(CC(c1[n]6cccc1)(C)CN7C(=[O]4)C)C(=O)C
• 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: 22.117 ± 0.003 Å
• b: 15.28 ± 0.002 Å
• c: 21.38 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7225.3 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No