Information card for entry 4078442

Structure parameters

• Common name: RRR17-1593 (R~Ox~,R~Fc~)-17
• Chemical name: Dichloro[(4~R~,1'R,R~Fc~)-2-[4,5-dihydro-4-(1-methylethyl)oxazol-2-yl-κN) -1-[1'-(diphenylphosphino)-ethyl-κP]-ferrocene]triphenylphosphine ruthenium
• Formula: C48 H47 Cl2 Fe N O P2 Ru
• Calculated formula: C48 H47 Cl2 Fe N 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)C2=[N]1[C@@H](CO2)C(C)C)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: 13.445 ± 0.0004 Å
• b: 11.3616 ± 0.0003 Å
• c: 13.8849 ± 0.0004 Å
• α: 90°
• β: 104.865 ± 0.002°
• γ: 90°
• Cell volume: 2050.03 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No