Information card for entry 4063512

Structure parameters

• Formula: C16 H19 Cl F6 N O P Ru
• Calculated formula: C16 H19 Cl F6 N O P Ru
• SMILES: [Ru]123456(Cl)([O]=C(c7[n]1cccc7)C)[c]1([cH]2[c]3([cH]4[c]5([cH]61)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Mechanistic Study of Acetate-Assisted C‒H Activation of 2-Substituted Pyridines with [MCl2Cp*]2(M = Rh, Ir) and [RuCl2(p-cymene)]2
• Authors of publication: Boutadla, Youcef; Al-Duaij, Omar; Davies, David L.; Griffith, Gerald A.; Singh, Kuldip
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 2
• Pages of publication: 433 - 440
• a: 29.187 ± 0.004 Å
• b: 9.8982 ± 0.0013 Å
• c: 15.325 ± 0.002 Å
• α: 90°
• β: 120.985 ± 0.002°
• γ: 90°
• Cell volume: 3795.6 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0677
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No