Information card for entry 7117133

Structure parameters

• Formula: C20 H16 Cl3 F2 N O Pt S
• Calculated formula: C20 H16 Cl3 F2 N O Pt S
• SMILES: [Pt]12(c3c(c4[n]2c(c2c1cc(F)cc2)ccc4)ccc(c3)F)[S](=O)(C)C.C(Cl)(Cl)Cl
• Title of publication: Intramolecular transcyclometallation: the exchange of an aryl-Pt bond for an alkyl-Pt bond via an agostic intermediate
• Authors of publication: Paul A. Shaw; Jessica M. Phillips; Christopher P. Newman; Guy J. Clarkson; Jonathan P. Rourke
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 8365
• a: 5.897 ± 0.002 Å
• b: 13.924 ± 0.005 Å
• c: 12.852 ± 0.004 Å
• α: 90°
• β: 96.001 ± 0.01°
• γ: 90°
• Cell volume: 1049.5 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No