Information card for entry 4517367

Structure parameters

• Formula: C38 H37 Cl3 Fe N O2 P S
• Calculated formula: C38 H37 Cl3 Fe N O2 P S
• SMILES: [Fe]12345678([c]9([c]4(P(=O)(c4ccccc4)c4ccccc4)[cH]3[cH]2[cH]19)[C@@H](NS(=O)C(C)(C)C)c1c2ccccc2ccc1)[cH]1[cH]8[cH]7[cH]6[cH]51.ClC(Cl)Cl
• Title of publication: Axially Chiral Biaryl Monophosphine Oxides Enabled by Palladium/WJ-Phos-Catalyzed Asymmetric Suzuki‒Miyaura Cross-coupling
• Authors of publication: Ji, Wangqin; Wu, Hai-Hong; Zhang, Junliang
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 1548 - 1554
• a: 10.3729 ± 0.0003 Å
• b: 11.5112 ± 0.0002 Å
• c: 15.6134 ± 0.0003 Å
• α: 90°
• β: 106.888 ± 0.002°
• γ: 90°
• Cell volume: 1783.91 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No