Information card for entry 4108663

Structure parameters

• Formula: C49 H38 B Cl2 Cu F4 Fe O2 P2
• Calculated formula: C49 H38 B Cl2 Cu F4 Fe O2 P2
• SMILES: [Fe]123456789[c]%10([cH]4[cH]3[cH]2[cH]1%10)[P]([Cu]1(Oc2c(O1)c1c(c3c2cccc3)cccc1)[P](c1ccccc1)(c1ccccc1)[c]15[cH]6[cH]7[cH]8[cH]91)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].ClCCl
• Title of publication: Stabilizing the Elusive ortho-Quinone/Copper(I) Oxidation State Combination through π/π Interaction in an Isolated Complex
• Authors of publication: Sayak Roy; Biprajit Sarkar; Denis Bubrin; Mark Niemeyer; Stanislav Záliš; Goutam Kumar Lahiri; Wolfgang Kaim
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 15230 - 15231
• a: 12.268 ± 0.003 Å
• b: 27.661 ± 0.006 Å
• c: 14.155 ± 0.003 Å
• α: 90°
• β: 93.29 ± 0.02°
• γ: 90°
• Cell volume: 4795.5 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2309
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.1922
• Weighted residual factors for all reflections included in the refinement: 0.2481
• Goodness-of-fit parameter for all reflections included in the refinement: 0.763
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No