Information card for entry 4106614

Structure parameters

• Formula: C55 H49 B F24 Ir P
• Calculated formula: C55 H49 B F24 Ir P
• Title of publication: C-C Activation in the Solid State in an Organometallic σ-Complex
• Authors of publication: Adrian B. Chaplin; Jennifer C. Green; Andrew S. Weller
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 13162 - 13168
• a: 14.7572 ± 0.0002 Å
• b: 16.3685 ± 0.0002 Å
• c: 22.3728 ± 0.0002 Å
• α: 90°
• β: 99.9156 ± 0.0005°
• γ: 90°
• Cell volume: 5323.5 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Sample thermal history: The sample was placed directly into the cool stream at 150 K. Data was collected at 150 K (657.2\% @ 120 s/\%). The sample was then cooled at 100 K/h to 100 K.
• Number of distinct elements: 6
• 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: 0.0475
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No