Information card for entry 4070014

Structure parameters

• Formula: C42 H70 Cl2.5 Ir2 P4
• Calculated formula: C42 H70 Cl2.5 Ir2 P4
• 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: 13.002 ± 0.0008 Å
• b: 13.2438 ± 0.0008 Å
• c: 15.2801 ± 0.0009 Å
• α: 73.763 ± 0.001°
• β: 69.237 ± 0.001°
• γ: 85.265 ± 0.001°
• Cell volume: 2361.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No