Information card for entry 4342424

Structure parameters

• Formula: C33 H29 F3 Ir N3 O3 S3
• Calculated formula: C33 H29 F3 Ir N3 O3 S3
• SMILES: [Ir]123([S](c4ccccc4[S]1C)C)([n]1c(c4c2cccc4)cccc1)[n]1c(c2c3cccc2)cccc1.S(=O)(=O)([O-])C(F)(F)F.N#CC
• Title of publication: Ir(2-Phenylpyridine)2(benzene-1,2-dithiolate) Anion as a Diastereoselective Metalloligand and Nucleophile: Stereoelectronic Effect, Spectroscopy, and Computational Study of the Methylated and Aurated Complexes and their Oxygenation Products.
• Authors of publication: Nguyen, Van Ha; Khoo, Rebecca Shu Hui; Yip, John H. K.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 2264
• a: 8.4194 ± 0.0004 Å
• b: 14.845 ± 0.0006 Å
• c: 13.0152 ± 0.0006 Å
• α: 90°
• β: 92.45 ± 0.001°
• γ: 90°
• Cell volume: 1625.23 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0139
• Residual factor for significantly intense reflections: 0.0136
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No