Information card for entry 4064821

Structure parameters

• Common name: (CF3PCP)Ru(cod)(H)
• Formula: C48 H32 F48 P8 Ru2
• Calculated formula: C48 H32 F48 P8 Ru2
• SMILES: c12c3C[P](C(F)(F)F)(C(F)(F)F)[RuH]41([P](C(F)(F)F)(C(F)(F)F)Cc2ccc3)[P](C(F)(F)F)(C(F)(F)F)Cc1cccc(c1)C[P](C(F)(F)F)(C(F)(F)F)[RuH]12(c3c(cccc3C[P]1(C(F)(F)F)C(F)(F)F)C[P]2(C(F)(F)F)C(F)(F)F)[P](C(F)(F)F)(C(F)(F)F)Cc1cccc(c1)C[P]4(C(F)(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: 9.7406 ± 0.0003 Å
• b: 10.9574 ± 0.0003 Å
• c: 15.5252 ± 0.0004 Å
• α: 91.681 ± 0.001°
• β: 97.886 ± 0.001°
• γ: 93.194 ± 0.002°
• Cell volume: 1637.66 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No