Information card for entry 4342423

Structure parameters

• Formula: C36 H38 Au F3 Ir N2 O3 P S3
• Calculated formula: C36 H38 Au F3 Ir N2 O3 P S3
• SMILES: [Ir]123([S]([Au][P](CC)(CC)CC)c4ccccc4[S]1C)([n]1c(c4c2cccc4)cccc1)[n]1c(c2c3cccc2)cccc1.S(=O)(=O)([O-])C(F)(F)F
• 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: 16.4463 ± 0.0017 Å
• b: 14.6413 ± 0.0016 Å
• c: 17.6882 ± 0.0018 Å
• α: 90°
• β: 116.593 ± 0.002°
• γ: 90°
• Cell volume: 3808.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• 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: 0.0347
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No