Information card for entry 4305545

Structure parameters

• Formula: C117 H98 Br3 Cl4 Cu3 N9 O2 P6
• Calculated formula: C117 H96 Br3 Cl4 Cu3 N9 O2 P6
• SMILES: c1n2[Cu]3(n4cc(c[n]4[Cu]4([n]5cc(cn5[Cu]([n]2cc1Br)([O]34)Cl)Br)Cl)Br)Cl.c1(ccccc1)[P+](N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O.[Cl-].c1(ccccc1)[P+](N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[P+](N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Tuning of the [Cu3(μ-O)]4+/5+ Redox Couple: Spectroscopic Evidence of Charge Delocalization in the Mixed-Valent [Cu3(μ-O)]5+ Species
• Authors of publication: Marlyn Rivera-Carrillo; Indranil Chakraborty; Gellert Mezei; Richard D. Webster; Raphael G. Raptis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7644 - 7650
• a: 22.8567 ± 0.0016 Å
• b: 22.8567 ± 0.0016 Å
• c: 18.0751 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8177.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No