Information card for entry 4083330

Structure parameters

• Formula: C49 H81 I Ir N O2 P2
• Calculated formula: C49.3345 H81.0035 I0.6655 Ir N O2 P2
• SMILES: [Ir]12(I)([P](CC)(CC)CC)([P](CC)(CC)CC)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.[Ir]12(I)([P](CC)(CC)CC)([P](CC)(CC)CC)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.[Ir]12(C)([P](CC)(CC)CC)([P](CC)(CC)CC)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
• 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: 12.246 ± 0.0006 Å
• b: 35.7358 ± 0.0018 Å
• c: 11.4544 ± 0.0006 Å
• α: 90°
• β: 93.49 ± 0.002°
• γ: 90°
• Cell volume: 5003.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.448
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No