Information card for entry 4064142

Structure parameters

• Formula: C25 H36 F6 N3 O P Ru
• Calculated formula: C25 H36 F6 N3 O P Ru
• SMILES: [RuH]123456([NH2]Cc7c(N8C=1N(C=C8)C)cccc7)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C(C)C)C.[P](F)(F)(F)(F)(F)[F-].O1CCCC1
• Title of publication: Mechanistic Investigation of the Hydrogenation of Ketones Catalyzed by a Ruthenium(II) Complex Featuring an N-Heterocyclic Carbene with a Tethered Primary Amine Donor: Evidence for an Inner Sphere Mechanism
• Authors of publication: O, Wylie W. N.; Lough, Alan J.; Morris, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 1236
• a: 16.8737 ± 0.0003 Å
• b: 14.6964 ± 0.0006 Å
• c: 22.3909 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5552.6 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1118
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No