Information card for entry 4065250

Structure parameters

• Common name: CpRu((3,5-(CH3)2C6H3NC(CF3))2CH)
• Formula: C37 H40 F6 N2 Ru
• Calculated formula: C37 H40 F6 N2 Ru
• SMILES: c1(cc(cc(c1)C)C)[N]1=C(C(F)(F)F)C=C(C(F)(F)F)N(c2cc(cc(c2)C)C)[Ru]23451[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.c1ccccc1
• Title of publication: Modulating the Steric, Electronic, and Catalytic Properties of Cp* Ruthenium Half-Sandwich Complexes with β-Diketiminato Ligands
• Authors of publication: Phillips, Andrew D.; Thommes, Katrin; Scopelliti, Rosario; Gandolfi, Claudio; Albrecht, Martin; Severin, Kay; Schreiber, Dominique F.; Dyson, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 22
• Pages of publication: 6119
• a: 9.8077 ± 0.001 Å
• b: 11.4136 ± 0.0008 Å
• c: 16.3247 ± 0.0015 Å
• α: 105.494 ± 0.006°
• β: 97.74 ± 0.007°
• γ: 105.622 ± 0.009°
• Cell volume: 1653.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No