Information card for entry 4305366

Structure parameters

• Common name: [Ir(BTSE)(2-methyl-6-pyridinemethanol)]
• Chemical name: [Ir(BTSE)(2-methyl-6-pyridinemethanol)] 5
• Formula: C17 H31 Cl Ir N O3 S2
• Calculated formula: C17 H31 Cl Ir N O3 S2
• SMILES: [Ir]1([S](C(C)(C)C)(=O)CC[S]1(=O)C(C)(C)C)(Cl)[n]1c(cccc1CO)C
• Title of publication: Synthesis, Structure, and Reactivity of Rhodium and Iridium Complexes of the Chelating Bis-Sulfoxide tBuSOC2H4SOtBu. Selective O-H Activation of 2-Hydroxy-isopropyl-pyridine
• Authors of publication: Thomas Schaub; Yael Diskin-Posner; Udo Radius; David Milstein
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 6502 - 6512
• a: 13.921 ± 0.0002 Å
• b: 10.4556 ± 0.0002 Å
• c: 14.936 ± 0.0002 Å
• α: 90°
• β: 105.967 ± 0.0011°
• γ: 90°
• Cell volume: 2090.1 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0554
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No