Information card for entry 4065088

Structure parameters

• Common name: 1451 AFZI041 (S~Ru~)-[RuCl(p-cymene)((R,S~Fc~)-12)]PF~6~.CHCl~3~
• Chemical name: (S~Ru~)-Chloro[(R,S~Fc~)-1-(4,5-dihydrooxazol-2-yl-κN)- 2-[1-(1H-pyrazol-1-yl)ethyl-κN]-ferrocene](ν^6^-p-cymene)ruthenium hexafluorophosphate chloroform solvate
• Formula: C29 H34 Cl4 F6 Fe N3 O P Ru
• Calculated formula: C29 H34 Cl4 F6 Fe N3 O P Ru
• SMILES: [Ru]123456(Cl)([N]7=C(OCC7)[c]78[Fe]9%10%11%12%13%14%15([c]7([cH]%11[cH]%10[cH]89)[C@H](n7[n]1ccc7)C)[cH]1[cH]%15[cH]%14[cH]%13[cH]%121)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C)C(C)C.[P](F)(F)(F)(F)(F)[F-].C(Cl)(Cl)Cl
• Title of publication: Synthesis, Coordination Behavior, and Structural Features of Chiral Amino-, Pyrazolyl-, and Phosphino-Substituted Ferrocenyloxazolines and Their Application in Asymmetric Hydrogenations
• Authors of publication: Schuecker, Raffael; Zirakzadeh, Afrooz; Mereiter, Kurt; Spindler, Felix; Weissensteiner, Walter
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 17
• Pages of publication: 4711
• a: 9.9235 ± 0.0002 Å
• b: 14.5925 ± 0.0002 Å
• c: 22.8391 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3307.3 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• 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: 0.0203
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No