Information card for entry 7033118

Structure parameters

• Formula: C52 H82 Cl N3 O0 P2 Ru
• Calculated formula: C52 H82 Cl N3 P2 Ru
• SMILES: [RuH](Cl)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)c1n(n[n+](C)c1c1ccccc1)Cc1ccccc1
• 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: 12.6848 ± 0.0005 Å
• b: 22.3649 ± 0.0009 Å
• c: 19.0808 ± 0.0006 Å
• α: 90°
• β: 92.208 ± 0.002°
• γ: 90°
• Cell volume: 5409.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No