Information card for entry 4067034

Structure parameters

• Formula: C39 H46 Ir N2 O5 P2
• Calculated formula: C39 H45 Ir N2 O5 P2
• SMILES: [Ir]12([P@](O)(c3c(C4=[N]1[C@H](CO4)C(C)(C)C)cccc3)c1ccccc1)([P@](=O)(OC)c1ccccc1)[N]1[C@H](COC=1c1ccccc21)C(C)(C)C
• 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: 11.4838 ± 0.0001 Å
• b: 18.012 ± 0.0002 Å
• c: 18.1146 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3746.94 ± 0.07 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.0182
• Weighted residual factors for all reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.019
• Weighted residual factors for all reflections included in the refinement: 0.0186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No