Information card for entry 4084731

Structure parameters

• Formula: C19 H32 F3 Ir N2 O4 S2
• Calculated formula: C19 H32 F3 Ir N2 O4 S2
• SMILES: [Ir]1234(C)(=C5N(C=CN5C)C)([S](=O)(C)C)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Oxyfunctionalization with Cp*IrIII(NHC)(Me)L Complexes
• Authors of publication: Lehman, Matthew C.; Boyle, Paul D.; Sommer, Roger D.; Ison, Elon A.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5081
• a: 13.548 ± 0.003 Å
• b: 15.244 ± 0.004 Å
• c: 23.09 ± 0.007 Å
• α: 90°
• β: 95.701 ± 0.007°
• γ: 90°
• Cell volume: 4745 ± 2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No