Information card for entry 4085106

Structure parameters

• Common name: C20H26IrO3S
• Formula: C34 H38 Ir2 O2 S2
• Calculated formula: C34 H38 Ir2 O2 S2
• SMILES: [c]12([c]3([c]4([c]5([c]2([Ir]261345c1c(cccc1)C(=O)[S]2[Ir]12345(c7c(cccc7)C(=O)[S]62)[c]2([c]1([c]3([c]4([c]52C)C)C)C)C)C)C)C)C)C
• Title of publication: ortho-C‒H Activation of Thiobenzoic Acid: Synthesis, Characterization, and Reactivity of Iridium Thiobenzoate Complexes
• Authors of publication: Frasco, Daniel A.; Sommer, Roger D.; Ison, Elon A.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 1
• Pages of publication: 275
• a: 8.7597 ± 0.0003 Å
• b: 9.5564 ± 0.0003 Å
• c: 10.3206 ± 0.0004 Å
• α: 66.309 ± 0.002°
• β: 77.213 ± 0.002°
• γ: 72.572 ± 0.002°
• Cell volume: 749.76 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No