Information card for entry 4064577

Structure parameters

• Formula: C75 H64 B2 Cl6 F8 Fe8 O8 P2 Pd
• Calculated formula: C75 H64 B2 Cl6 F8 Fe8 O8 P2 Pd
• SMILES: [C]12(=O)[Fe]3456789%10([C]%11(=O)[Fe]%12%13%14%15%16%17%18%198[C]3(=O)[Fe]38%20%21%2219%18([C]%12(=[O][Pd]1([O]=[C]9%12[Fe]%18%23%24%25%26%27%28%29([C]%30(=O)[Fe]%31%32%33%34%35%36%12%28([C]%12(=O)[Fe]%28%37%38%39%409%27%35([C]%18(=O)[Fe]9%18%27%35%29%30%36%12%40[cH]%12[cH]%35[cH]%27[cH]%18[cH]9%12)[cH]9[c]%28([cH]%37[cH]%38[cH]%399)[P]1(c1ccccc1)c1ccccc1)[cH]1[cH]%31[cH]%32[cH]%33[cH]%341)[cH]1[cH]%23[cH]%24[cH]%25[cH]%261)[P]([c]1%16[cH]%17[cH]%13[cH]%14[cH]%151)(c1ccccc1)c1ccccc1)[Fe]19%12%132%10%11%19%22[cH]2[cH]%13[cH]%12[cH]9[cH]12)[cH]1[cH]3[cH]8[cH]%20[cH]%211)[cH]1[cH]4[cH]5[cH]6[CH]71.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.[B](F)(F)(F)[F-].[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: 18.454 ± 0.005 Å
• b: 24.536 ± 0.007 Å
• c: 36.207 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16394 ± 7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 9
• Space group number: 56
• Hermann-Mauguin space group symbol: P n a a
• Hall space group symbol: -P 2ac 2bc
• Residual factor for all reflections: 0.1898
• Residual factor for significantly intense reflections: 0.1047
• Weighted residual factors for significantly intense reflections: 0.2512
• Weighted residual factors for all reflections included in the refinement: 0.2878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No