Information card for entry 4085107

Structure parameters

• Formula: C18 H19 Ir O2 S
• Calculated formula: C18 H19 Ir O2 S
• SMILES: [Ir]12345(SC(=O)c6c5cccc6)([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)C#[O]
• 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: 8.3288 ± 0.0002 Å
• b: 15.1784 ± 0.0004 Å
• c: 13.2998 ± 0.0004 Å
• α: 90°
• β: 101.672 ± 0.002°
• γ: 90°
• Cell volume: 1646.57 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No