Information card for entry 4064143

Structure parameters

• Formula: C21 H27 Cl F6 N3 Os P
• Calculated formula: C21 H27 Cl F6 N3 Os P
• SMILES: [Os]123456(Cl)([NH2]Cc7c(N8C=1N(C=C8)C)cccc7)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 12.781 ± 0.0015 Å
• b: 16.89 ± 0.002 Å
• c: 13.5646 ± 0.0016 Å
• α: 90°
• β: 113.406 ± 0.009°
• γ: 90°
• Cell volume: 2687.3 ± 0.6 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No