Information card for entry 4083323

Structure parameters

• Formula: C78 H94 Ir N O2 P2
• Calculated formula: C78 H94 Ir N O2 P2
• SMILES: [IrH]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.CCCCC
• 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: 16.8289 ± 0.0008 Å
• b: 23.8694 ± 0.001 Å
• c: 17.4749 ± 0.0008 Å
• α: 90°
• β: 102.373 ± 0.002°
• γ: 90°
• Cell volume: 6856.6 ± 0.5 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: 0.048
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.0529
• Goodness-of-fit parameter for all reflections included in the refinement: 2.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No