Information card for entry 4080090

Structure parameters

• Common name: 1586 ww magr112 [RuCl(p-cymene)(12)]PF6
• Chemical name: Chloro-{(S~Fc~)-2-[(R)-1-diphenylphosphinoethyl-κP]- (R~Fc~)-2''-diphenylphosphino-κP-1,1''-biferrocene}- (η6-p-cymene) ruthenium(II) hexafluorophosphate
• Formula: C56 H54 Cl F6 Fe2 P3 Ru
• Calculated formula: C56 H54 Cl F6 Fe2 P3 Ru
• SMILES: [Ru]123456(Cl)([P]([C@@H]([c]78[c]9([Fe]%10%11%12%13%14%157([cH]8[cH]%10[cH]9%11)[cH]7[cH]%15[cH]%14[cH]%13[cH]%127)[c]78[c]9([Fe]%10%11%12%13%14%157([cH]9[cH]%10[cH]8%11)[cH]7[cH]%15[cH]%14[cH]%13[cH]%127)[P]1(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C)C(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Biferrocene-Based Diphosphine Ligands: Synthesis and Application of Walphos Analogues in Asymmetric Hydrogenations
• Authors of publication: Zirakzadeh, Afrooz; Groß, Manuela A.; Wang, Yaping; Mereiter, Kurt; Spindler, Felix; Weissensteiner, Walter
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 4
• Pages of publication: 1075
• a: 11.5426 ± 0.0002 Å
• b: 18.4163 ± 0.0003 Å
• c: 22.5369 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4790.71 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0251
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No