Information card for entry 4081530

Structure parameters

• Formula: C78 H64 B2 Cl6 Cu2 F8 Fe2 N6 P4
• Calculated formula: C78 H60 B2 Cl6 Cu2 F8 Fe2 N6 P4
• SMILES: [B](F)(F)(F)[F-].[Cu]12([N]3c4ncc(c[n]4[Cu]4([N]=3c3ncc(c[n]23)Cl)[P](c2ccccc2)(c2ccccc2)[c]23[Fe]56789%10%11([c]%12([P]4(c4ccccc4)c4ccccc4)[cH]5[cH]6[cH]7[cH]8%12)[cH]2[cH]9[cH]%10[cH]3%11)Cl)[P](c2ccccc2)([c]23[Fe]456789%10([c]%11([P]1(c1ccccc1)c1ccccc1)[cH]4[cH]5[cH]6[cH]7%11)[cH]2[cH]8[cH]9[cH]3%10)c1ccccc1.C(Cl)Cl.[B](F)(F)(F)[F-].C(Cl)Cl
• Title of publication: A Ligand-Bridged Heterotetranuclear (Fe2Cu2) Redox System with Fc/Fc+and Radical Ion Intermediates
• Authors of publication: Jana, Rajkumar; Lissner, Falk; Schwederski, Brigitte; Fiedler, Jan; Kaim, Wolfgang
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 20
• Pages of publication: 5879
• a: 12.0203 ± 0.0005 Å
• b: 13.1333 ± 0.0006 Å
• c: 14.5297 ± 0.0006 Å
• α: 64.907 ± 0.003°
• β: 75.654 ± 0.003°
• γ: 64.757 ± 0.002°
• Cell volume: 1872.62 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.148
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No