Information card for entry 4067135

Structure parameters

• Common name: 1516 rac-(S,S~Fc~)-33(BH~3~)
• Chemical name: rac-{(S,S~Fc~)-1-Bromo-2-[α-(diphenylphosphino-κP)-phenylmethyl]ferrocene} trihydridoboron, rac-(S,S~Fc~)-33(BH~3~)
• Formula: C29 H27 B Br Fe P
• Calculated formula: C29 H27 B Br Fe P
• SMILES: [Fe]12345678([c]9([c]1(Br)[cH]2[cH]3[cH]49)C([P]([BH3])(c1ccccc1)c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 20.7001 ± 0.0005 Å
• b: 7.2546 ± 0.0002 Å
• c: 17.2963 ± 0.0005 Å
• α: 90°
• β: 107.297 ± 0.001°
• γ: 90°
• Cell volume: 2479.94 ± 0.12 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: 0.0368
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No