Information card for entry 4072859

Structure parameters

• Formula: C36 H38 F3 Ir N4 O4 S
• Calculated formula: C36 H38 F3 Ir N4 O4 S
• SMILES: [Ir]12(OS(=O)(=O)C(F)(F)F)([n]3ccc(cc3c3[n]1ccc(c3)C(C)(C)C)C(C)(C)C)([n]1ccccc1c1nc(ccc21)c1ccccc1)C.O
• Title of publication: Stoichiometric Oxy Functionalization and CH Activation Studies of Cyclometalated Iridium(III) 6-Phenyl-2,2‘-Bipyridine Hydrocarbyl Complexes
• Authors of publication: Young, Kenneth J. H.; Mironov, Oleg A.; Periana, Roy A.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 9
• Pages of publication: 2137
• a: 12.928 ± 0.001 Å
• b: 13.4923 ± 0.001 Å
• c: 25.1607 ± 0.0017 Å
• α: 86.994 ± 0.003°
• β: 89.132 ± 0.003°
• γ: 84.163 ± 0.004°
• Cell volume: 4359.8 ± 0.6 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.2116
• Weighted residual factors for all reflections included in the refinement: 0.2311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No