Information card for entry 4078443

Structure parameters

• Common name: RR44-1591 (R,R~Fc~)-44.C7H8 (toluene solv squeezed)
• Chemical name: Dichloro[(R,R~Fc~)-2-[4,5-dihydro-4,4-dimethyloxazol-2-yl-κN)-1- [1-(diphenylphosphino)ethyl-κP]-ferrocene]triphenylphosphine ruthenium toluene solvate
• Formula: C54 H53 Cl2 Fe N O P2 Ru
• Calculated formula: C47 H45 Cl2 Fe N O P2 Ru
• SMILES: [Ru]1(Cl)(Cl)([P]([C@@H]([c]23[cH]4[Fe]56789%102([c]3([cH]5[cH]46)C2OCC([N]1=2)(C)C)[cH]1[cH]7[cH]8[cH]9[cH]%101)C)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 10.3672 ± 0.0004 Å
• b: 15.3829 ± 0.0006 Å
• c: 29.4389 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4694.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No