Information card for entry 4516662

Structure parameters

• Formula: C38 H31 Cl N5 P Ru
• Calculated formula: C38 H31 Cl N5 P Ru
• SMILES: [Ru]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3c(C)cccc3N=C3N1C(=Nc1[n]2c(ccc1)C)c1c3cccc1
• Title of publication: Mechanism of N,N,N-Amide Ruthenium(II) Hydride Mediated Acceptorless Alcohol Dehydrogenation: Inner-Sphere β-H Elimination versus Outer-Sphere Bifunctional Metal‒Ligand Cooperativity
• Authors of publication: Tseng, Kuei-Nin T.; Kampf, Jeff W.; Szymczak, Nathaniel K.
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 5468
• a: 33.581 ± 0.002 Å
• b: 10.1257 ± 0.0002 Å
• c: 19.1334 ± 0.0004 Å
• α: 90°
• β: 101.527 ± 0.007°
• γ: 90°
• Cell volume: 6374.7 ± 0.5 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• 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: 0.0283
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No