Information card for entry 4072860

Structure parameters

• Formula: C49 H48 Cl9 F3 Ir N5 O5 S
• Calculated formula: C49 H48 Cl9 F3 Ir N5 O5 S
• SMILES: [Ir]12([n]3ccccc3c3nc(ccc23)c2ccccc2)([n]2ccc(cc2c2[n]1ccc(c2)C(C)(C)C)C(C)(C)C)([n]1ccccc1)c1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.S(=O)(=O)([O-])C(F)(F)F.O.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: 12.1928 ± 0.0019 Å
• b: 13.205 ± 0.002 Å
• c: 19.022 ± 0.003 Å
• α: 80.32 ± 0.003°
• β: 74.116 ± 0.002°
• γ: 83.202 ± 0.002°
• Cell volume: 2895.3 ± 0.8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1825
• Weighted residual factors for all reflections included in the refinement: 0.1898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No