Information card for entry 7033115

Structure parameters

• Formula: C67 H58 Cl N3 P2 Ru
• Calculated formula: C64 H58 Cl N3 P2 Ru
• SMILES: [RuH](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1n(n[n+](c1c1ccccc1)C)Cc1ccccc1.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: 28.9283 ± 0.001 Å
• b: 10.7995 ± 0.0003 Å
• c: 36.2924 ± 0.0011 Å
• α: 90°
• β: 102.431 ± 0.002°
• γ: 90°
• Cell volume: 11072.3 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0619
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No