Information card for entry 4083327

Structure parameters

• Formula: C53 H72 F6 Ir N2 O2 P
• Calculated formula: C53 H72 F6 Ir N2 O2 P
• SMILES: [Ir]12345(Oc6c(cc(cc6c6[n]2c(cc(c6)C(C)(C)C)c2cc(cc(c2O1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)([N]#CC)[CH]1=[CH]3CC[CH]4=[CH]5CC1.[P](F)(F)(F)(F)(F)[F-].c1ccccc1
• Title of publication: Intra- and Intermolecular C‒H Activation by Bis(phenolate)pyridineiridium(III) Complexes
• Authors of publication: Fu, Ross; Bercaw, John E.; Labinger, Jay A.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 24
• Pages of publication: 6751
• a: 11.0592 ± 0.0005 Å
• b: 11.8291 ± 0.0005 Å
• c: 20.4215 ± 0.0009 Å
• α: 105.154 ± 0.002°
• β: 97.156 ± 0.002°
• γ: 95.37 ± 0.002°
• Cell volume: 2536.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0249
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections included in the refinement: 0.0394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No