Information card for entry 4065247

Structure parameters

• Common name: Cp*Ru((2,6-Me2C6H3NCMe)2CH)
• Formula: C31 H40 N2 Ru
• Calculated formula: C31 H40 N2 Ru
• SMILES: c1(c(cccc1C)C)[N]1=C(C)C=C(C)N(c2c(cccc2C)C)[Ru]23451[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• 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: 11.1867 ± 0.0012 Å
• b: 15.6006 ± 0.0017 Å
• c: 17.0345 ± 0.0013 Å
• α: 96.753 ± 0.006°
• β: 103.186 ± 0.008°
• γ: 104.813 ± 0.008°
• Cell volume: 2749 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No