Information card for entry 4063723

Structure parameters

• Formula: C46 H37 Br F3 Ir O6 P2 S
• Calculated formula: C46 H37 Br F3 Ir O6 P2 S
• SMILES: [Ir]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([O]=C(C(Br)=C2C=CC=C1)OC)C#[O].S(=O)(=O)([O-])C(F)(F)F
• 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: 11.6419 ± 0.0001 Å
• b: 14.2429 ± 0.0001 Å
• c: 14.4475 ± 0.0002 Å
• α: 86.026 ± 0.001°
• β: 70.497 ± 0.001°
• γ: 69.747 ± 0.001°
• Cell volume: 2115.64 ± 0.04 ų
• Cell temperature: 84 ± 2 K
• Ambient diffraction temperature: 84 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No