Information card for entry 4121140

Structure parameters

• Formula: C33 H32 O P2 Pd
• Calculated formula: C33 H32 O P2 Pd
• SMILES: [Pd]1([P](c2ccccc2)(c2ccccc2)CCC[P]1(c1ccccc1)c1ccccc1)(O)c1ccccc1
• Title of publication: Nucleophile-Catalyzed, Facile, and Highly Selective C-H Activation of Fluoroform with Pd(II)
• Authors of publication: Shin Takemoto; Vladimir V. Grushin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 16837 - 16840
• a: 15.3674 ± 0.0007 Å
• b: 10.6326 ± 0.0007 Å
• c: 33.697 ± 0.002 Å
• α: 90°
• β: 97.037 ± 0.002°
• γ: 90°
• Cell volume: 5464.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.336
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No