Information card for entry 4073503

Structure parameters

• Common name: VA YW244 [PdCl2(11c)].CH2Cl2
• Chemical name: (S~p~)-1-Diphenylphosphino-2-bis-(3,5-dimethylphenyl)phosphinomethyl- 3-phenyl-ferrocene)-dichloropalladium(II) dichloromethane solvate
• Formula: C46 H44 Cl4 Fe P2 Pd
• Calculated formula: C46 H44 Cl4 Fe P2 Pd
• SMILES: [Pd]1(Cl)(Cl)[P]([c]23[c]4([Fe]56789%102([c]4([cH]5[cH]36)c2ccccc2)[cH]2[cH]7[cH]8[cH]9[cH]%102)C[P]1(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Synthesis and Use in Asymmetric Hydrogenations of Solely Planar Chiral 1,2-Disubstituted and 1,2,3-Trisubstituted Ferrocenyl Diphosphines: A Comparative Study
• Authors of publication: Wang, Yaping; Weissensteiner, Walter; Spindler, Felix; Arion, Vladimir B.; Mereiter, Kurt
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 14
• Pages of publication: 3530
• a: 9.7252 ± 0.0005 Å
• b: 18.5716 ± 0.001 Å
• c: 23.1105 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4174 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0738
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No