Information card for entry 4070012

Structure parameters

• Formula: C36 H64 Ir2 P4
• Calculated formula: C36 H64 Ir2 P4
• SMILES: [IrH]123([H][IrH]45[P@](Cc6c5c(ccc6)C[P@]4(C)C(C)(C)C)(C3)C(C)(C)C)[P@](Cc3c2c(ccc3)C[P@]1(C)C(C)(C)C)(C)C(C)(C)C.[IrH]123([H][IrH]45[P@@](Cc6c5c(ccc6)C[P@@]4(C)C(C)(C)C)(C3)C(C)(C)C)[P@@](Cc3c2c(ccc3)C[P@@]1(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: 16.411 ± 0.002 Å
• b: 11.543 ± 0.001 Å
• c: 20.599 ± 0.002 Å
• α: 90°
• β: 101.623 ± 0.002°
• γ: 90°
• Cell volume: 3822.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0748
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No