Information card for entry 4105135

Structure parameters

• Formula: C45 H66 Ir N P2 Si
• Calculated formula: C45 H66 Ir N P2 Si
• SMILES: [IrH]12([P](c3c([Si]2(C)c2c([P]1(C1CCCCC1)C1CCCCC1)cccc2)cccc3)(C1CCCCC1)C1CCCCC1)Nc1c(cccc1C)C
• Title of publication: Rhodium and Iridium Amido Complexes Supported by Silyl Pincer Ligation: Ammonia N-H Bond Activation by a [PSiP]Ir Complex
• Authors of publication: Erin Morgan; Darren F. MacLean; Robert McDonald; Laura Turculet
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 14234 - 14236
• a: 12.0501 ± 0.0006 Å
• b: 19.8548 ± 0.001 Å
• c: 17.779 ± 0.0009 Å
• α: 90°
• β: 91.6341 ± 0.0007°
• γ: 90°
• Cell volume: 4251.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0369
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.061
• 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: No
• Has Fobs: No