Information card for entry 4078441

Structure parameters

• Common name: SSR26-1596 (S,S~Ox~,R~Fc~)-26
• Chemical name: (S,S~Ox~,S~Fc~)-2-[4,5-Dihydro-4-(1-methylethyl)oxazol-2-yl)-1- [1-(hydroxy)ethyl]-ferrocene, (S,S~Ox~,S~Fc~)-26
• Formula: C18 H23 Fe N O2
• Calculated formula: C18 H23 Fe N O2
• SMILES: [Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)C1=N[C@H](CO1)C(C)C)[C@@H](O)C)[cH]1[cH]8[cH]7[cH]6[cH]51
• 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: 9.8793 ± 0.0003 Å
• b: 12.7041 ± 0.0004 Å
• c: 12.8138 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1608.23 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0311
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No