Information card for entry 4067033

Structure parameters

• Formula: C25 H30 Ir N O3 P
• Calculated formula: C25 H30 Ir N O3 P
• SMILES: [Ir]1234(P(=O)(O)c5ccccc5)([N]5=C(OCC5(C)C)c5c1cccc5)[CH]1=[CH]2CC[CH]3=[CH]4CC1
• Title of publication: Unprecedented Reactivity of Iridium(I) Secondary Phosphine Oxide Complexes: Formation of P-Coordinated Phosphinate Complexes by P−Aryl Bond Cleavage
• Authors of publication: Liniger, Marc; Gschwend, Björn; Neuburger, Markus; Schaffner, Silvia; Pfaltz, Andreas
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 22
• Pages of publication: 5953
• a: 13.0064 ± 0.0009 Å
• b: 13.386 ± 0.0009 Å
• c: 14.1812 ± 0.0009 Å
• α: 90.959 ± 0.003°
• β: 102.327 ± 0.003°
• γ: 109.466 ± 0.003°
• Cell volume: 2263.8 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No