Information card for entry 4067134

Structure parameters

• Common name: 1242 rac-(S,S~Fc~)-31
• Chemical name: (S,S~Fc~)-1-Trimethylsilyl-2-[α-hydroxy-(2-bromophenyl)methyl]-ferrocene, rac-(S,S~Fc~)-31
• Formula: C20 H23 Br Fe O Si
• Calculated formula: C20 H23 Br Fe O Si
• SMILES: [Fe]12345678([c]9([c]1([Si](C)(C)C)[cH]2[cH]3[cH]49)C(O)c1c(Br)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: 13.042 ± 0.005 Å
• b: 12.521 ± 0.005 Å
• c: 12.967 ± 0.005 Å
• α: 90°
• β: 118.354 ± 0.005°
• γ: 90°
• Cell volume: 1863.5 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0482
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No