Information card for entry 4105028

Structure parameters

• Formula: C46 H62 Ir N2 P
• Calculated formula: C46 H62 Ir N2 P
• SMILES: [Ir]12345(P(c6c(cc(cc6C(C)(C)C)C(C)(C)C)C(C)(C)C)C1=Nc1c(cccc1C)C)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C#[N]c1c(cccc1C)C
• Title of publication: Iridium Phosphinidene Complexes: A Comparison with Iridium Imido Complexes in Their Reaction with Isocyanides
• Authors of publication: Halil Aktas; Jos Mulder; Frans J. J. de Kanter; J. Chris Slootweg; Marius Schakel; Andreas W. Ehlers; Martin Lutz; Anthony L. Spek; Koop Lammertsma
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 13531 - 13537
• a: 14.3239 ± 0.0004 Å
• b: 16.0921 ± 0.0004 Å
• c: 21.5079 ± 0.0007 Å
• α: 90°
• β: 122.067 ± 0.001°
• γ: 90°
• Cell volume: 4201.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0358
• Weighted residual factors for all reflections included in the refinement: 0.0391
• 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