Information card for entry 7033117

Structure parameters

• Formula: C73 H74 Cl N3 P2 Ru
• Calculated formula: C73 H74 Cl N3 P2 Ru
• SMILES: [Ru]1(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2c2n(n[n+](c12)Cc1c(cc(cc1C(C)C)C(C)C)C(C)C)C.c1ccccc1.c1ccccc1
• Title of publication: 1,2,3-Triazolylidene ruthenium(ii)-cyclometalated complexes and olefin selective hydrogenation catalysis.
• Authors of publication: Bagh, Bidraha; McKinty, Adam M.; Lough, Alan J.; Stephan, Douglas W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 6
• Pages of publication: 2712 - 2723
• a: 34.0795 ± 0.0014 Å
• b: 12.2507 ± 0.0005 Å
• c: 14.5298 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6066.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No