Information card for entry 4344999

Structure parameters

• Formula: C31 H27 Ir N2 O2 S
• Calculated formula: C31 H27 Ir N2 O2 S
• SMILES: [Ir]123([S](C(C)C)(c4ccccc4O3)=O)([n]3c(c4c2cccc4)cccc3)[n]2c(c3c1cccc3)cccc2
• Title of publication: Chiral Recognition and Dynamic Thermodynamic Resolution of Sulfoxides by Chiral Iridium(III) Complexes
• Authors of publication: Yao, Su-Yang; Chen, Xing-Yang; Ou, Yan-Ling; Ye, Bao-Hui
• Journal of publication: Inorganic Chemistry
• Year of publication: 2017
• a: 15.7792 ± 0.001 Å
• b: 9.7493 ± 0.0006 Å
• c: 16.6251 ± 0.0015 Å
• α: 90°
• β: 92.118 ± 0.003°
• γ: 90°
• Cell volume: 2555.8 ± 0.3 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No