Information card for entry 4106622

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: 14.7593 ± 0.0001 Å
• b: 16.42 ± 0.0002 Å
• c: 22.522 ± 0.0003 Å
• α: 90°
• β: 99.7008 ± 0.0004°
• γ: 90°
• Cell volume: 5380.11 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Sample thermal history: The sample was placed directly into the cool stream at 250 K. Data was collected at 250 K (345.2\% @ 220 s/\%). The sample was cooled at 50 K/h to 200 K. Data was collected at 200 K (345.2\% @ 220 s/\%). The sample was cooled at 50 K/h to 150 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: 0.0554
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No