Information card for entry 7132373

Structure parameters

• Formula: C40 H29 B N O2 P
• Calculated formula: C40 H29 B N O2 P
• SMILES: [P]1(Oc2ccc3ccccc3c2c2c3ccccc3ccc2O1)(N1c2ccccc2C(=Cc2ccccc12)c1ccccc1)[BH3]
• Title of publication: Evolution of a 'privileged' P-alkene ligand: added planar chirality beats BINOL axial chirality in catalytic asymmetric C-C bond formation.
• Authors of publication: Leinauer, Luisa; Parla, Giorgio; Messelbeger, Julian; Herrera, Alberto; Heinemann, Frank W.; Langer, Jens; Chuchelkin, Ilya; Grasruck, Alexander; Frieß, Sibylle; Chelouan, Ahmed; Gavrilov, Konstantin; Dorta, Romano
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• a: 28.285 ± 0.003 Å
• b: 28.285 ± 0.003 Å
• c: 10.0973 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6996 ± 1.3 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No