Information card for entry 4311012

Structure parameters

• Common name: DM-TTF-(PPh2)2PdCl2, Tl(OTf), Et2O
• Formula: C37 H36 Cl2 F3 O4 P2 Pd S5 Tl
• Calculated formula: C37 H26 Cl2 F3 O4 P2 Pd S5 Tl
• SMILES: [Tl+].S(=O)(=O)([O-])C(F)(F)F.[Pd]1(Cl)(Cl)[P](C2=C([P]1(c1ccccc1)c1ccccc1)SC(S2)=C1SC(=C(S1)C)C)(c1ccccc1)c1ccccc1.CCOCC
• Title of publication: Unexpected Reactivity of PdCl2 and PtCl2 Complexes of the Unsaturated Diphosphineo-Me2TTF(PPh2)2 toward Chloride Abstraction with Thallium Triflate
• Authors of publication: Thomas Devic; Patrick Batail; Marc Fourmigué; Narcis Avarvari
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 3136 - 3141
• a: 9.9545 ± 0.0005 Å
• b: 18.5549 ± 0.0013 Å
• c: 23.9138 ± 0.0013 Å
• α: 90°
• β: 96.044 ± 0.006°
• γ: 90°
• Cell volume: 4392.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0948
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 0.696
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No