Information card for entry 4074975

Structure parameters

• Formula: C40 H54 Ir O2 P3
• Calculated formula: C40 H54 Ir O2 P3
• SMILES: [Ir]12([P](C(C)(C)C)(C(C)(C)C)Oc3cccc(c23)O[P]1(C(C)(C)C)C(C)(C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Reactions of Anilines and Benzamides with a Fourteen-Electron Iridium(I) Bis(Phosphinite) Complex: N-H Oxidative Addition versus Lewis Base Coordination.
• Authors of publication: Sykes, Alison Cartwright; White, Peter; Brookhart, Maurice
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 7
• Pages of publication: 1664 - 1675
• a: 13.2931 ± 0.0013 Å
• b: 17.1006 ± 0.0015 Å
• c: 17.8063 ± 0.0018 Å
• α: 90°
• β: 111.843 ± 0.006°
• γ: 90°
• Cell volume: 3757.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0588
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.323
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No