Information card for entry 4067133

Structure parameters

• Common name: 1435 rac-(S,R~Fc~)-7
• Chemical name: rac-{(S,R~Fc~)-1-Ethyl-2-[α-methoxy-(diphenylphosphino)phenyl]-ferrocene}
• Formula: C32 H31 Fe O P
• Calculated formula: C32 H31 Fe O P
• SMILES: [Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)CC)C(OC)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: 8.6582 ± 0.0011 Å
• b: 25.464 ± 0.003 Å
• c: 11.6474 ± 0.0015 Å
• α: 90°
• β: 93.5 ± 0.002°
• γ: 90°
• Cell volume: 2563.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No