Information card for entry 4129190

Structure parameters

• Formula: C38 H36 Cl2 F6 N5 O2 P Ru S
• Calculated formula: C38 H36 Cl2 F6 N5 O2 P Ru S
• SMILES: [Ru]123([S](=O)(N=C(O1)c1ccccc1)C(C)(C)C)([n]1c4c5C=2C=CN(c5ccc4ccc1)C)[n]1c2c4C=3C=CN(c4ccc2ccc1)C.C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Non-C2-Symmetric Chiral-at-Ruthenium Catalyst for Highly Efficient Enantioselective Intramolecular C(sp3)‒H Amidation
• Authors of publication: Zhou, Zijun; Chen, Shuming; Hong, Yubiao; Winterling, Erik; Tan, Yuqi; Hemming, Marcel; Harms, Klaus; Houk, K. N.; Meggers, Eric
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 13.4873 ± 0.0001 Å
• b: 13.4873 ± 0.0001 Å
• c: 42.0533 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7649.8 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No