Information card for entry 4346468

Structure parameters

• Formula: C42 H36 Fe O2 P2 Pd S2
• Calculated formula: C42 H36 Fe O2 P2 Pd S2
• SMILES: [Pd]12(Sc3c(S1)cc(OC)c(OC)c3)[P](c1ccccc1)(c1ccccc1)[c]13[Fe]456789%10([c]%11([P]2(c2ccccc2)c2ccccc2)[cH]4[cH]5[cH]6[cH]7%11)[cH]1[cH]8[cH]9[cH]3%10
• Title of publication: Phosphine control of the oxidative addition chemistry of tetrathiocins to palladium(0): characterization of mono-, di-, and hexanuclear palladium(II) dithiolate complexes.
• Authors of publication: Wrixon, Justin D.; Hayward, John J.; Rawson, Jeremy M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 19
• Pages of publication: 9384 - 9386
• a: 15.232 ± 0.005 Å
• b: 21.963 ± 0.007 Å
• c: 22.47 ± 0.007 Å
• α: 64.85 ± 0.004°
• β: 76.688 ± 0.004°
• γ: 76.738 ± 0.004°
• Cell volume: 6547 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No