Information card for entry 4120866

Structure parameters

• Formula: C12 H11 Cl2 F3 N4 O2 Pt
• Calculated formula: C12 H11 Cl2 F3 N4 O2 Pt
• SMILES: [Pt]1([n]2c(c3[n]1cccn3)nccc2)(OC(=O)C(F)(F)F)C.ClCCl
• Title of publication: Using Reduced Catalysts for Oxidation Reactions: Mechanistic Studies of the "Periana-Catalytica" System for CH4 Oxidation
• Authors of publication: Oleg A. Mironov; Steven M. Bischof; Michael M. Konnick; Brian G. Hashiguchi; Vadim R. Ziatdinov; William A. Goddard; Mårten Ahlquist; Roy A. Periana
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 14644 - 14658
• a: 8.9805 ± 0.0013 Å
• b: 23.393 ± 0.003 Å
• c: 7.7775 ± 0.0011 Å
• α: 90°
• β: 96.713 ± 0.002°
• γ: 90°
• Cell volume: 1622.7 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.0547
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No