Information card for entry 4067131

Structure parameters

• Common name: 1450 rac-(R,R~Fc~)-2
• Chemical name: rac-{(R,R~Fc~)-1-Ethyl-2-[α-diphenylphosphino- (2-diphenylphosphinophenyl)methyl]- ferrocene}, rac-(R,R~Fc~)-2
• Formula: C43 H38 Fe P2
• Calculated formula: C43 H38 Fe P2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[c]19CC)C(P(c1ccccc1)c1ccccc1)c1c(P(c2ccccc2)c2ccccc2)cccc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Synthesis of Ferrocenyl Diphosphine Ligands: Substitution of α-Methoxy or α-Dimethylamino Groups by Phosphines. Retention versus Inversion: A Stereochemical Study
• Authors of publication: Schuecker, Raffael; Weissensteiner, Walter; Mereiter, Kurt; Lotz, Matthias; Spindler, Felix
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6443
• a: 10.1443 ± 0.0002 Å
• b: 19.3345 ± 0.0004 Å
• c: 17.0532 ± 0.0003 Å
• α: 90°
• β: 91.735 ± 0.001°
• γ: 90°
• Cell volume: 3343.2 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No