Information card for entry 4104825

Structure parameters

• Formula: C51 H66 B11 Br6 Ir N P2 Si2
• Calculated formula: C51 H66 B11 Br6 Ir N P2 Si2
• SMILES: [Ir]123([Si]([N]3(c3c([P]1(C(C)C)C(C)C)cc(cc3)C)c1c([P]2(C(C)C)C(C)C)cc(cc1)C)(c1ccccc1)c1ccccc1)[SiH](c1ccccc1)c1ccccc1.[CH]1234[BH]567[B]89%10([B]%11%12%13([B]%14%158([B]86%10([BH]627[BH]274[BH]3%12([BH]159%11)[B]%13%142([B]%15867Br)Br)Br)Br)Br)Br
• Title of publication: Synthesis and Structure of PNP-Supported Iridium Silyl and Silylene Complexes: Catalytic Hydrosilation of Alkenes
• Authors of publication: Elisa Calimano; T. Don Tilley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 11161 - 11173
• a: 11.9761 ± 0.0006 Å
• b: 16.7276 ± 0.0008 Å
• c: 19.2367 ± 0.0009 Å
• α: 70.984 ± 0.001°
• β: 77.004 ± 0.001°
• γ: 89.949 ± 0.001°
• Cell volume: 3539.1 ± 0.3 ų
• Cell temperature: 135 ± 2 K
• Ambient diffraction temperature: 135 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No