Information card for entry 4514638

Structure parameters

• Formula: C34 H36 Fe N O3 P S
• Calculated formula: C34 H36 Fe N O3 P S
• SMILES: [Fe]12345678([c]9([cH]4[cH]2[cH]1[c]39P(=O)(c1ccccc1)c1ccccc1)[C@@H](NS(=O)C(C)(C)C)c1ccc(OC)cc1)[cH]1[cH]5[cH]7[cH]6[cH]81
• 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: 11.5035 ± 0.0002 Å
• b: 10.7831 ± 0.0002 Å
• c: 13.3149 ± 0.0002 Å
• α: 90°
• β: 110.777 ± 0.002°
• γ: 90°
• Cell volume: 1544.22 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.073
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No