Information card for entry 4345001

Structure parameters

• Formula: C31 H28 Ir N2 O2 S
• Calculated formula: C31 H27 Ir N2 O2 S
• SMILES: [Ir]123([S](C(C)C)(c4c(O1)cccc4)=O)([n]1c(cccc1)c1c2cccc1)[n]1ccccc1c1c3cccc1
• 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: 9.41597 ± 0.00013 Å
• b: 15.5922 ± 0.0002 Å
• c: 17.5922 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2582.81 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0227
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No