Information card for entry 4064578

Structure parameters

• Formula: C76 H64 Fe8 N4 O12 P2 Pd
• Calculated formula: C76 H64 Fe8 N4 O12 P2 Pd
• SMILES: [C]12(=O)[Fe]3456789%10([Fe]%11%12%13%14%15%16%171([cH]1[cH]%16[cH]%11[cH]%12[cH]%131)[Fe]1%11%12%13%16%1823([cH]2[cH]%12[cH]%11[cH]%16[cH]12)[C]%15(=O)[Fe]123%11%10%17%18([C]4%14=O)([C]5%13=O)[cH]4[cH]%11[cH]3[cH]2[cH]14)[c]1([cH]6[cH]7[cH]8[cH]91)[P](c1ccccc1)(c1ccccc1)[Pd](N(=O)=O)(N(=O)=O)[P]([c]12[cH]3[cH]4[cH]5[cH]1[Fe]167892345[C]2(=O)[Fe]345%10%11%12%137([C]1(=O)[Fe]17%14%15%16%179%13([C]3(=O)[Fe]39%13%1882%12%17([C]61=O)[cH]1[cH]%18[cH]%13[cH]9[cH]31)[cH]1[cH]%16[cH]%15[cH]%14[cH]71)[cH]1[cH]4[cH]5[cH]%10[cH]%111)(c1ccccc1)c1ccccc1.N#CC.N#CC
• 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: 9.4592 ± 0.0018 Å
• b: 31.234 ± 0.006 Å
• c: 11.384 ± 0.002 Å
• α: 90°
• β: 90.902 ± 0.003°
• γ: 90°
• Cell volume: 3363 ± 1.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1264
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No