Information card for entry 4078445

Structure parameters

• Common name: SS51-1590 (S~Ox~,S~Fc~)-23.C7H8
• Chemical name: Dichloro(acetonitrile)[(S,S~Fc~)-2-[4,5-dihydro-4-(1-methylethyl)oxazol -2-yl-κN)-1-[bis(3,5-dimethylphenyl)-phosphino-methyl-κP]-ferrocene] triphenylphosphine ruthenium toluene solvate
• Formula: C60 H64 Cl2 Fe N2 O P2 Ru
• Calculated formula: C60 H64 Cl2 Fe N2 O P2 Ru
• SMILES: [Ru]1(Cl)(Cl)([P](C[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)(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[N]#CC.c1(ccccc1)C
• 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: 11.531 ± 0.002 Å
• b: 21.358 ± 0.004 Å
• c: 22 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5418.1 ± 1.7 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0815
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No