Information card for entry 4119453

Structure parameters

• Formula: C52 H58 F3 Ir N4 Si
• Calculated formula: C52 H58 F3 Ir N4 Si
• SMILES: [Ir]12([N](=C(c3[n]1c(C(=[N]2c1c(cccc1C(C)C)C(C)C)C)ccc3)C)c1c(cccc1C(C)C)C(C)C)N[Si](c1ccccc1)(c1ccc(cc1)C(F)(F)F)c1ccccc1
• Title of publication: Si-H Activation in an Iridium Nitrido Complex-A Mechanistic and Theoretical Study
• Authors of publication: Daniel Sieh; Peter Burger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 3971 - 3982
• a: 17.9762 ± 0.0012 Å
• b: 21.7959 ± 0.0015 Å
• c: 23.8077 ± 0.0016 Å
• α: 90°
• β: 93.523 ± 0.002°
• γ: 90°
• Cell volume: 9310.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1137
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No