Information card for entry 4088275

Structure parameters

• Common name: Compound 11
• Formula: C45 H37 Br Cl4 Ir N O4 P2
• Calculated formula: C45 H37 Br Cl4 Ir N O4 P2
• SMILES: C1=C(C=CC2=C(C(=[O][Ir]12([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl)OC)Br)N(=O)=O.C(Cl)(Cl)Cl
• Title of publication: Regioselective Nitration and/or Halogenation of Iridabenzofurans through Electrophilic Substitution
• Authors of publication: Frogley, Benjamin J.; Dalebrook, Andrew F.; Wright, L. James
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 3
• Pages of publication: 400
• a: 18.355 ± 0.005 Å
• b: 9.868 ± 0.005 Å
• c: 25.105 ± 0.005 Å
• α: 90 ± 0.005°
• β: 108.232 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 4319 ± 3 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 8
• 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: 0.0624
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No