Information card for entry 4064823

Structure parameters

• Common name: (CF3PCP)Ru(dfepe)(H)
• Formula: C22 H12 F32 P4 Ru
• Calculated formula: C22 H12 F32 P4 Ru
• SMILES: [RuH]123([P](Cc4c3c(ccc4)C[P]1(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)[P](CC[P]2(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
• Title of publication: Acceptor Pincer Chemistry of Ruthenium: Catalytic Alkane Dehydrogenation by (CF3PCP)Ru(cod)(H)
• Authors of publication: Gruver, Brian C.; Adams, Jeramie J.; Warner, Seth J.; Arulsamy, Navamoney; Roddick, Dean M.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 19
• Pages of publication: 5133
• a: 19.2841 ± 0.0003 Å
• b: 10.0809 ± 0.0002 Å
• c: 19.1078 ± 0.0003 Å
• α: 90°
• β: 115.39°
• γ: 90°
• Cell volume: 3355.79 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0368
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No