Information card for entry 4119221

Structure parameters

• Formula: C55 H55 B F24 Ir N O3 P2
• Calculated formula: C55 H55 B F24 Ir N O3 P2
• Title of publication: Mechanism of Hydrogenolysis of an Iridium-Methyl Bond: Evidence for a Methane Complex Intermediate
• Authors of publication: Jesús Campos; Sabuj Kundu; Dale R. Pahls; Maurice Brookhart; Ernesto Carmona; Thomas R. Cundari
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 1217 - 1220
• a: 16.5555 ± 0.0003 Å
• b: 18.3798 ± 0.0004 Å
• c: 21.3098 ± 0.0004 Å
• α: 90°
• β: 109.906 ± 0.001°
• γ: 90°
• Cell volume: 6096.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0454
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No