Information card for entry 4105027

Structure parameters

• Formula: C44 H58 Ir N2 P
• Calculated formula: C44 H58 Ir N2 P
• SMILES: [Ir]12345(P(c6c(cc(cc6C(C)(C)C)C(C)(C)C)C(C)(C)C)C\1=N/c1ccccc1)([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: 11.8029 ± 0.0001 Å
• b: 16.4042 ± 0.0001 Å
• c: 20.8175 ± 0.0002 Å
• α: 90°
• β: 96.7501 ± 0.0003°
• γ: 90°
• Cell volume: 4002.69 ± 0.06 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: 0.0334
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections included in the refinement: 0.0455
• 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