Information card for entry 4085108

Structure parameters

• Common name: DF5-55h
• Formula: C18 H22 I Ir O S
• Calculated formula: C18 H22 I Ir O S
• SMILES: [Ir]12345(I)([S](C(=O)c6c5cccc6)C)[c]5([c]4([c]3([c]2([c]15C)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: 8.6278 ± 0.0003 Å
• b: 13.2227 ± 0.0004 Å
• c: 16.0076 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1826.19 ± 0.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0161
• Residual factor for significantly intense reflections: 0.0155
• Weighted residual factors for significantly intense reflections: 0.0328
• Weighted residual factors for all reflections included in the refinement: 0.033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No