Information card for entry 4514640

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]2(P(=O)(c2ccccc2)c2ccccc2)[cH]3[cH]4[cH]19)[C@H](NS(=O)C(C)(C)C)c1c2c(cccc2)ccc1)[cH]1[cH]8[cH]5[cH]6[cH]71.ClC(Cl)Cl
• Title of publication: Design and Synthesis of WJ-Phos, and Application in Cu-Catalyzed Enantioselective Boroacylation of 1,1-Disubstituted Allenes
• Authors of publication: Han, Jie; Zhou, Wei; Zhang, Pei-Chao; Wang, Huamin; Zhang, Ronghua; Wu, Hai-Hong; Zhang, Junliang
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 6890
• a: 10.5036 ± 0.0004 Å
• b: 11.7796 ± 0.0004 Å
• c: 15.6619 ± 0.0006 Å
• α: 90°
• β: 106.748 ± 0.004°
• γ: 90°
• Cell volume: 1855.62 ± 0.12 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: 0.074
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No