Information card for entry 4085109

Structure parameters

• Common name: 6-8
• Formula: C36 H41 F3 Ir2 O5 S3
• Calculated formula: C36 H41 F3 Ir2 O5 S3
• SMILES: [Ir]123456([S]([Ir]789%10%11([S]1C(=O)c1c%11cccc1)[c]1([c]7([c]8(C)[c]9([c]%101C)C)C)C)(C(=O)c1c2cccc1)C)[c]1([c]3([c]4([c]5(C)[c]61C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
• 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: 10.4451 ± 0.0003 Å
• b: 11.2528 ± 0.0003 Å
• c: 16.5796 ± 0.0005 Å
• α: 91.642 ± 0.002°
• β: 106.996 ± 0.001°
• γ: 100.063 ± 0.001°
• Cell volume: 1828.34 ± 0.09 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0217
• Residual factor for significantly intense reflections: 0.0165
• Weighted residual factors for significantly intense reflections: 0.0359
• Weighted residual factors for all reflections included in the refinement: 0.0371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No