Information card for entry 4342420

Structure parameters

• Formula: C66 H52 Au2 Cl2 F3 Ir N2 O3 P2 S3
• Calculated formula: C66 H52 Au2 Cl2 F3 Ir N2 O3 P2 S3
• SMILES: [Ir]123([S]([Au][P](c4ccccc4)(c4ccccc4)c4ccccc4)c4ccccc4[S]1[Au][P](c1ccccc1)(c1ccccc1)c1ccccc1)([n]1c(c4c2cccc4)cccc1)[n]1c(c2c3cccc2)cccc1.C(S(=O)(=O)[O-])(F)(F)F.C(Cl)Cl
• 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: 13.214 ± 0.011 Å
• b: 13.935 ± 0.011 Å
• c: 19.374 ± 0.016 Å
• α: 94.876 ± 0.017°
• β: 102.427 ± 0.016°
• γ: 115.538 ± 0.015°
• Cell volume: 3079 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No