Information card for entry 4063514

Structure parameters

• Formula: C33 H39 Cl3 F12 N2 O2 P2 Ru2
• Calculated formula: C33 H39 Cl3 F12 N2 O2 P2 Ru2
• SMILES: [Ru]1234567([Cl][Ru]89%10%11%12%13([n]%14c([C@@](O)([C@@H]8C(=[O]1)c1[n]2cccc1)C)cccc%14)[cH]1[c]9([cH]%10[c]%11([cH]%12[c]%131C)C)C)[cH]1[c]3([cH]4[c]5([cH]6[c]71C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl.[Ru]1234567([Cl][Ru]89%10%11%12%13([n]%14c([C@](O)([C@H]8C(=[O]1)c1[n]2cccc1)C)cccc%14)[cH]1[c]9([cH]%10[c]%11([cH]%12[c]%131C)C)C)[cH]1[c]3([cH]4[c]5([cH]6[c]71C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• 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: 8.767 ± 0.006 Å
• b: 11.659 ± 0.008 Å
• c: 20.804 ± 0.013 Å
• α: 92.606 ± 0.015°
• β: 100.426 ± 0.015°
• γ: 107.533 ± 0.015°
• Cell volume: 1983 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2097
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No