Information card for entry 4070013

Structure parameters

• Formula: C29 H50 Cl2 Ir2 P2
• Calculated formula: C29 H50 Cl2 Ir2 P2
• SMILES: [IrH]123([Cl][Ir]456([Cl]1)[CH]1=[CH]4CC[CH]5=[CH]6CC1)[P](Cc1c3c(ccc1)C[P]2(C(C)(C)C)C)(C(C)(C)C)C(C)(C)C
• 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: 11.8686 ± 0.001 Å
• b: 14.9454 ± 0.0013 Å
• c: 17.6158 ± 0.0015 Å
• α: 90°
• β: 91.739 ± 0.002°
• γ: 90°
• Cell volume: 3123.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.032
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No