Information card for entry 4065616

Structure parameters

• Formula: C35 H30 F8 O5 P2 Pt S
• Calculated formula: C35 H28 F8 O5 P2 Pt S
• SMILES: [Pt]1([OH2])([P](c2ccccc2)(c2ccccc2)CCCC[P]1(c1ccccc1)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F.O.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Highly Active and Selective Platinum(II)-Catalyzed Isomerization of Allylbenzenes: Efficient Access to (E)-Anethole and Other Fragrances via Unusual Agostic Intermediates
• Authors of publication: Scarso, Alessandro; Colladon, Marco; Sgarbossa, Paolo; Santo, Claudio; Michelin, Rino A.; Strukul, Giorgio
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 6
• Pages of publication: 1487
• a: 10.655 ± 0.003 Å
• b: 21.419 ± 0.003 Å
• c: 17.001 ± 0.003 Å
• α: 90°
• β: 106.36 ± 0.03°
• γ: 90°
• Cell volume: 3722.9 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0725
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.36
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No