Information card for entry 4122145

Structure parameters

• Formula: C12 H11 F3 N4 O2 Pt
• Calculated formula: C12 H11 F3 N4 O2 Pt
• SMILES: [Pt]1([n]2c(c3[n]1cccn3)nccc2)(OC(=O)C(F)(F)F)CC
• Title of publication: A Mechanistic Change Results in 100 Times Faster CH Functionalization for Ethane versus Methane by a Homogeneous Pt Catalyst.
• Authors of publication: Konnick, Michael M.; Bischof, Steven M.; Yousufuddin, Muhammed; Hashiguchi, Brian G.; Ess, Daniel H.; Periana, Roy A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 28
• Pages of publication: 10085 - 10094
• a: 7.848 ± 0.003 Å
• b: 13.118 ± 0.005 Å
• c: 13.512 ± 0.005 Å
• α: 91.063 ± 0.005°
• β: 95.731 ± 0.005°
• γ: 91.051 ± 0.005°
• Cell volume: 1383.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No