Information card for entry 4088273

Structure parameters

• Common name: Compound 6
• Formula: C44 H36 Cl2 Ir N O4 P2
• Calculated formula: C44 H36 Cl2 Ir N O4 P2
• SMILES: [Ir]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)C(=C(C(=[O]1)OC)Cl)C=CC(=C2)N(=O)=O
• 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: 14.748 ± 0.005 Å
• b: 18.571 ± 0.005 Å
• c: 14.814 ± 0.005 Å
• α: 90 ± 0.005°
• β: 108.57 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3846 ± 2 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No