Information card for entry 4067032

Structure parameters

• Formula: C86 H124 Ir2 N4 Na2 O18 P4
• Calculated formula: C86 H123.75 Ir2 N4 Na2 O18 P4
• SMILES: [IrH]123([P@](=[O][Na]4([OH](C)[Na]5([O]=[P@@]6([IrH]7([P@](=[O]5)(OC)c5ccccc5)([N]5=C(OC[C@@H]5C(C)(C)C)c5c7cccc5)[N]5=C(OC[C@@H]5C(C)(C)C)c5c6cccc5)c5ccccc5)([OH]4C)[OH]C)([O]=[P@@]1(OC)c1ccccc1)[OH]C)(c1ccccc1)c1ccccc1C1OC[C@@H]([N]2=1)C(C)(C)C)[N]1=C(OC[C@@H]1C(C)(C)C)c1c3cccc1.OC.OC.OC.OC
• 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: 12.303 ± 0.0006 Å
• b: 12.5477 ± 0.0006 Å
• c: 18.1296 ± 0.0009 Å
• α: 94.386 ± 0.002°
• β: 105.047 ± 0.002°
• γ: 118.562 ± 0.002°
• Cell volume: 2306.5 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for all reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0202
• Weighted residual factors for all reflections included in the refinement: 0.0196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0858
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No