Information card for entry 1512185

Structure parameters

• Formula: C42 H36 B Cl2 F4 O3 P2 Rh
• Calculated formula: C42 H36 B Cl2 F4 O3 P2 Rh
• SMILES: [B](F)(F)(F)[F-].c12ccc3ccccc3c1c1c3ccccc3ccc1O[P]1(O2)O[C@@H](C)[P](c2ccccc2)(c2ccccc2)[Rh]2341[CH]1=[CH]2C2[CH]3=[CH]4C1C2.C(Cl)Cl
• Title of publication: Small Bite-Angle P-OP Ligands for Asymmetric Hydroformylation and Hydrogenation.
• Authors of publication: Fernández-Pérez, Héctor; Benet-Buchholz, J; Vidal-Ferran, Anton
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 3634 - 3637
• a: 12.8289 ± 0.0011 Å
• b: 13.0818 ± 0.0012 Å
• c: 22.538 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3782.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0576
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No