Information card for entry 4063726

Structure parameters

• Formula: C44 H35 Br4 Ir O2 P2
• Calculated formula: C44 H35 Br4 Ir O2 P2
• SMILES: [Ir]12(Br)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[O]=C(C(Br)=C2C(=CC(=C1)Br)Br)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: 10.5215 ± 0.0001 Å
• b: 13.5293 ± 0.0001 Å
• c: 14.1961 ± 0.0001 Å
• α: 99.11 ± 0.001°
• β: 93.698 ± 0.001°
• γ: 97.116 ± 0.001°
• Cell volume: 1972.63 ± 0.03 ų
• Cell temperature: 86 ± 2 K
• Ambient diffraction temperature: 86 ± 2 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: 0.0552
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No