Information card for entry 4074695

Structure parameters

• Formula: C78 H116 Cl4 F12 Fe2 O28 P8 Pd4 S4
• Calculated formula: C78 H116 Cl4 F12 Fe2 O28 P8 Pd4 S4
• SMILES: FC(F)(S(=O)(=O)[O-])F.FC(S(=O)(=O)[O-])(F)F.O([P]1(OCC)[Pd]2345([P](OCC)(OCC)[c]67[cH]8[cH]9[cH]%10[cH]6[Fe]6%11%12%13789%10[c]71[cH]%13[cH]%12[cH]%11[cH]67)[c]1([P](OCC)(OCC)[Pd]6789%10[P](OCC)(OCC)[c]%11%12[cH]%13[cH]%14[cH]%15[cH]%11[Pd]%12%13%14%15([P](OCC)(OCC)[c]%11%12[cH]%13[cH]%14[cH]%15[cH]%11[Pd]%11%12%13%14%15[P]([c]%12%13[cH]%14[cH]%15[cH]%16[cH]%12[Fe]%12%17%18%19%13%14%15%16[c]%13([cH]%12[cH]%17[cH]%18[cH]%19%13)[P]%11(OCC)OCC)(OCC)OCC)[P](OCC)(OCC)[c]%11%10[cH]8[cH]7[cH]6[cH]9%11)[cH]2[cH]5[cH]3[cH]41)CC.C(Cl)Cl.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].C(Cl)Cl
• Title of publication: Unusual Transformation of [Fe{η5-C5H4P(OEt)2}2Pd(H2O)2](OTf)2to a Hexanuclear Cyclopentadienylpalladium Complex
• Authors of publication: Kalsin, A. M.; Petrovsky, P. V.; Lyssenko, K. A.; Gusev, O. V.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 8
• Pages of publication: 1854
• a: 12.693 ± 0.0012 Å
• b: 32.431 ± 0.003 Å
• c: 13.2218 ± 0.0012 Å
• α: 90°
• β: 100.196 ± 0.002°
• γ: 90°
• Cell volume: 5356.8 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 9
• 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: 0.0856
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No