Information card for entry 4105029

Structure parameters

• Formula: C37 H44 Ir N2 P
• Calculated formula: C37 H44 Ir N2 P
• SMILES: [Ir]12345(P(c6c(cc(cc6C)C)C)/C1=N/c1c(cccc1C)C)([c]1([c]5([c]4([c]3([c]21C)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: 11.8147 ± 0.0002 Å
• b: 14.3753 ± 0.0004 Å
• c: 20.8906 ± 0.0004 Å
• α: 90°
• β: 113.837 ± 0.002°
• γ: 90°
• Cell volume: 3245.4 ± 0.13 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: 0.0277
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections included in the refinement: 0.0412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No