Information card for entry 4078444

Structure parameters

• Common name: RRR50-1605 (R,R~Ox~,R~Fc~)-22.CH2Cl2
• Chemical name: Dichloro(acetonitrile)[(4R,1'R,R~Fc~))-2-[4,5-dihydro-4-(1-methylethyl) oxazol-2-yl-κN)-1-[1-(diphenylphosphino)ethyl-κP]-ferrocene] triphenylphosphine ruthenium dichloromethane solvate
• Formula: C51 H52 Cl4 Fe N2 O P2 Ru
• Calculated formula: C51 H52 Cl4 Fe N2 O P2 Ru
• SMILES: [Ru]1(Cl)(Cl)([P]([C@@H]([c]23[c]4([Fe]56789%102([cH]4[cH]5[cH]36)[cH]2[cH]7[cH]8[cH]9[cH]%102)C2OC[C@H]([N]1=2)C(C)C)C)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[N]#CC.C(Cl)Cl
• Title of publication: Ruthenium Complexes of Phosphino-Substituted Ferrocenyloxazolines in the Asymmetric Hydrogenation and Transfer Hydrogenation of Ketones: A Comparison
• Authors of publication: Zirakzadeh, Afrooz; Schuecker, Raffael; Gorgas, Nikolaus; Mereiter, Kurt; Spindler, Felix; Weissensteiner, Walter
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 11
• Pages of publication: 4241
• a: 10.0952 ± 0.0006 Å
• b: 11.0657 ± 0.0006 Å
• c: 12.6518 ± 0.0012 Å
• α: 105.215 ± 0.004°
• β: 96.05 ± 0.004°
• γ: 115.719 ± 0.002°
• Cell volume: 1188.96 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No