Information card for entry 4305364

Structure parameters

• Common name: [Ir2(BTSE)2Cl2]
• Chemical name: [Ir2(BTSE)2Cl2] 2
• Formula: C20 H44 Cl2 Ir2 O4 S4
• Calculated formula: C20 H44 Cl2 Ir2 O4 S4
• SMILES: [Ir]12([Cl][Ir]3([S](=O)(C(C)(C)C)CC[S]3(=O)C(C)(C)C)[Cl]2)[S](=O)(C(C)(C)C)CC[S]1(=O)C(C)(C)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: 21.6261 ± 0.0008 Å
• b: 21.6261 ± 0.0008 Å
• c: 11.7931 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4776.6 ± 0.7 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No