Information card for entry 4342419

Structure parameters

• Formula: C32 H30 F3 Ir N2 O6 S3
• Calculated formula: C32 H30 F3 Ir N2 O6 S3
• 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: 14.706 ± 0.003 Å
• b: 14.367 ± 0.003 Å
• c: 15.697 ± 0.003 Å
• α: 90°
• β: 104.685 ± 0.004°
• γ: 90°
• Cell volume: 3208.1 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0424
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No