Information card for entry 4342421

Structure parameters

• Formula: C29 H23 Ir N2 O2 S2
• Calculated formula: C29 H23 Ir N2 O2 S2
• SMILES: [Ir]123(S(=O)(=O)c4ccccc4[S]1C)([n]1c(c4c2cccc4)cccc1)[n]1c(c2c3cccc2)cccc1
• 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: 8.695 ± 0.009 Å
• b: 21.37 ± 0.02 Å
• c: 13.006 ± 0.013 Å
• α: 90°
• β: 93.16 ± 0.02°
• γ: 90°
• Cell volume: 2413 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1016
• 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