Information card for entry 4113173

Structure parameters

• Formula: C30 H36 B F4 N3 Pt
• Calculated formula: C30 H36 B F4 N3 Pt
• SMILES: [Pt]1([N](=C(C(=[N]1c1cc(C)cc(C)c1)C)C)c1cc(C)cc(C)c1)([N]#CC)Cc1ccc(C)cc1.[B](F)(F)(F)[F-]
• Title of publication: Kinetic and Thermodynamic Preferences in Aryl vs Benzylic C-H Bond Activation with Cationic Pt(II) Complexes
• Authors of publication: Alan F. Heyduk; Tom G. Driver; Jay A. Labinger; John E. Bercaw
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 15034 - 15035
• a: 10.4025 ± 0.0012 Å
• b: 10.4025 ± 0.0012 Å
• c: 55.489 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6004.6 ± 1.4 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No