Information card for entry 4101384

Structure parameters

• Formula: C51 H45 Cl2 N2 O3 Ru
• Calculated formula: C51 H45 Cl2 N2 O3 Ru
• SMILES: [Ru]1234(C#[O])(C#[O])([C]5(=O)[C]1(=[C]2([C]3(=[C]45c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)N(C1CCC(CC1)Nc1ccccc1)Cc1ccccc1.ClCCl
• Title of publication: Mechanistic study of hydrogen transfer to imines from a hydroxycyclopentadienyl ruthenium hydride. Experimental support for a mechanism involving coordination of imine to ruthenium prior to hydrogen transfer.
• Authors of publication: Samec, Joseph S M; Ell, Alida H; Aberg, Jenny B; Privalov, Timofei; Eriksson, Lars; Bäckvall, Jan-E
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 44
• Pages of publication: 14293 - 14305
• a: 9.723 ± 0.002 Å
• b: 10.737 ± 0.003 Å
• c: 21.644 ± 0.006 Å
• α: 100.49 ± 0.03°
• β: 90.74 ± 0.03°
• γ: 98.62 ± 0.03°
• Cell volume: 2194.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1021
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.2036
• Weighted residual factors for all reflections included in the refinement: 0.2281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.442
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No