Information card for entry 7117136

Structure parameters

• Formula: C29.5 H36.5 Cl3.5 F2 N P Pt
• Calculated formula: C29.5 H36.5 Cl3.5 F2 N P Pt
• SMILES: [Pt]12(Cl)(Cl)(c3cc(F)ccc3c3[n]1c(ccc3)c1ccc(F)cc21)[P](CCCC)(CCCC)CCCC.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: 42.5003 ± 0.0007 Å
• b: 8.95573 ± 0.00017 Å
• c: 15.7762 ± 0.0002 Å
• α: 90°
• β: 92.949 ± 0.0014°
• γ: 90°
• Cell volume: 5996.8 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No