Information card for entry 4070011

Structure parameters

• Formula: C22 H37 Ir O P2
• Calculated formula: C22 H37 Ir O P2
• SMILES: [Ir]12([P](Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C)C(C)(C)C)C#[O]
• Title of publication: Rational Design and Synthesis of Highly Active Pincer-Iridium Catalysts for Alkane Dehydrogenation
• Authors of publication: Kundu, Sabuj; Choliy, Yuriy; Zhuo, Gao; Ahuja, Ritu; Emge, Thomas J.; Warmuth, Ralf; Brookhart, Maurice; Krogh-Jespersen, Karsten; Goldman, Alan S.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 18
• Pages of publication: 5432 - 5444
• a: 11.4336 ± 0.001 Å
• b: 15.3744 ± 0.0013 Å
• c: 26.225 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4610 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1769
• Weighted residual factors for all reflections included in the refinement: 0.1922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No