Information card for entry 4064579

Structure parameters

• Formula: C74 H62 B Cl4 Cu F4 Fe8 O8 P2
• Calculated formula: C74 H62 B Cl4 Cu F4 Fe8 O8 P2
• SMILES: [Cu]12([P](c3ccccc3)(c3ccccc3)[c]34[cH]5[Fe]6789%10%11%123([Fe]3%13%14%15%16%17%18%19([Fe]%20%21%22%23%24%256([Fe]6%26%27%2873([C]8%20=[O]1)([C]9%13=O)([C]%14%21=O)[cH]1[cH]%28[cH]%27[cH]%26[cH]61)([C]%10%15=O)[cH]1[cH]%22[cH]%23[cH]%24[cH]%251)[cH]1[cH]%19[cH]%18[cH]%17[cH]%161)[cH]5[cH]%11[cH]4%12)[P](c1ccccc1)(c1ccccc1)[c]13[cH]4[Fe]56789%10%111([Fe]1%12%13%14%15%16%17%18([Fe]%19%20%21%22%23%245([Fe]5%25%26%2761([C]8%13=O)([C]9%19=O)([C]%14%20=O)[cH]1[cH]5[cH]%25[cH]%26[cH]%271)([C]7%12=[O]2)[cH]1[cH]%24[cH]%23[cH]%22[cH]%211)[cH]1[cH]%15[cH]%16[cH]%17[cH]%181)[cH]3[cH]%11[cH]4%10.ClCCl.ClCCl.[B](F)(F)(F)[F-]
• Title of publication: Tetrairon Cluster Cp3Fe4(CO)4(C5H4PPh2) as a P–O Chelating Agent to Bind Palladium(II) and Copper(I) Ions through Phosphine and μ3-Carbonyl Groups
• Authors of publication: Dai, Huei-Fang; Yeh, Wen-Yann
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 15
• Pages of publication: 3992
• a: 13.4281 ± 0.0001 Å
• b: 14.5572 ± 0.0001 Å
• c: 19.3485 ± 0.0002 Å
• α: 97.98 ± 0.01°
• β: 99.06 ± 0.02°
• γ: 108.45 ± 0.01°
• Cell volume: 3470.4 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0727
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No