Information card for entry 4063722

Structure parameters

• Formula: C44 H38 Cl Ir O2 P2
• Calculated formula: C44 H38 Cl Ir O2 P2
• SMILES: [Ir]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)(Cl)[O]=C(C=C2C=CC=C1)OC
• Title of publication: Regioselective Mono-, Di-, and Trifunctionalization of Iridabenzofurans through Electrophilic Substitution Reactions
• Authors of publication: Clark, George R.; Johns, Paul M.; Roper, Warren R.; Söhnel, Tilo; Wright, L. James
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 1
• Pages of publication: 129
• a: 9.641 ± 0.005 Å
• b: 18.457 ± 0.005 Å
• c: 20.325 ± 0.005 Å
• α: 90 ± 0°
• β: 93.287 ± 0.005°
• γ: 90 ± 0°
• Cell volume: 3611 ± 2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• 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: 0.0781
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No