Information card for entry 4083329

Structure parameters

• Formula: C59.12 H93.12 F6 Ir N O2 P3
• Calculated formula: C59.141 H93.141 F5.859 Ir N O2 P2.9765
• 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: 21.3366 ± 0.0012 Å
• b: 21.4842 ± 0.0013 Å
• c: 26.6266 ± 0.0015 Å
• α: 81.836 ± 0.004°
• β: 85.844 ± 0.003°
• γ: 89.459 ± 0.004°
• Cell volume: 12050.2 ± 1.2 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: 0.1172
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.78
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No