Information card for entry 7016874

Structure parameters

• Formula: C68.5 H57 Cl4 Fe3 O8 P4
• Calculated formula: C68.5 H57 Cl4 Fe3 O8 P4
• SMILES: [Fe]12(Cl)(Cl)([O]=P([c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[c]3(P(=[O]1)(c1ccccc1)c1ccccc1)[cH]8[cH]9[cH]%10[cH]%113)(c1ccccc1)c1ccccc1)[O]=P([c]13[Fe]456789%10([cH]1[cH]4[cH]5[cH]36)[c]1(P(=[O]2)(c2ccccc2)c2ccccc2)[cH]7[cH]8[cH]9[cH]%101)(c1ccccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-].ClCCl
• Title of publication: Complexation of 1,1'-bis(diphenylphosphino)ferrocene dioxide (dppfO(2)) with 3d metals and revisit of its coordination to Pd(ii).
• Authors of publication: Zhang, Wenhua; Hor, T. S. Andy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 40
• Pages of publication: 10725 - 10730
• a: 18.3426 ± 0.0011 Å
• b: 19.6446 ± 0.0012 Å
• c: 20.0689 ± 0.0012 Å
• α: 74.924 ± 0.001°
• β: 87.521 ± 0.001°
• γ: 65.006 ± 0.001°
• Cell volume: 6310.3 ± 0.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0991
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1615
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No