Information card for entry 4517365

Structure parameters

• Formula: C37 H36 Fe N O P S
• Calculated formula: C37 H36 Fe N O P S
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]8([c]7([cH]6[c@H]51)P(c1ccccc1)c1ccccc1)[C@H](NS(=O)C(C)(C)C)c1c2ccccc2ccc1
• 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: 10.9997 ± 0.0001 Å
• b: 10.5162 ± 0.0001 Å
• c: 14.1245 ± 0.0001 Å
• α: 90°
• β: 106.586 ± 0.001°
• γ: 90°
• Cell volume: 1565.87 ± 0.02 ų
• Cell temperature: 100.02 ± 0.1 K
• Ambient diffraction temperature: 100.02 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No