Information card for entry 4083320

Structure parameters

• Formula: C73 H82 Ir N O3 P2
• Calculated formula: C73 H82 Ir N O3 P2
• SMILES: [Ir]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)(Oc3c(cc(cc3c3[n]2c(cc(c3)C(C)(C)C)c2cc(cc(c2O1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)O
• 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: 13.0223 ± 0.0004 Å
• b: 21.0636 ± 0.0007 Å
• c: 22.7792 ± 0.0008 Å
• α: 90°
• β: 99.196 ± 0.001°
• γ: 90°
• Cell volume: 6167.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections included in the refinement: 0.0388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.713
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No