Information card for entry 4081517

Structure parameters

• Formula: C48 H40 B Cu F4 Fe N4 P2 S
• Calculated formula: C48 H40 B Cu F4 Fe N4 P2 S
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]1[cH]7[cH]8[cH]93)[P](c1ccccc1)(c1ccccc1)[Cu]1([n]3c(cccc3)c3cn(c4ccccc4SC)n[n]13)[P]2(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Heterobimetallic Cu‒dppf (dppf = 1,1′-Bis(diphenylphosphino)ferrocene) Complexes with “Click” Derived Ligands: A Combined Structural, Electrochemical, Spectroelectrochemical, and Theoretical Study
• Authors of publication: Schweinfurth, David; Büttner, Nadin; Hohloch, Stephan; Deibel, Naina; Klein, Johannes; Sarkar, Biprajit
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 20
• Pages of publication: 5834
• a: 11.813 ± 0.002 Å
• b: 14.139 ± 0.003 Å
• c: 15.077 ± 0.003 Å
• α: 105.49 ± 0.03°
• β: 104.27 ± 0.03°
• γ: 94.76 ± 0.03°
• Cell volume: 2321.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1358
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No