Information card for entry 4088271

Structure parameters

• Formula: C45 H39 Cl3 Ir N O4 P2
• Calculated formula: C45 H39 Cl3 Ir N O4 P2
• SMILES: C1=C(C=CC2=CC(=[O][Ir]12([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl)OC)N(=O)=O.C(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: 18.2683 ± 0.0009 Å
• b: 9.345 ± 0.0005 Å
• c: 25.3659 ± 0.0011 Å
• α: 90°
• β: 109.515 ± 0.001°
• γ: 90°
• Cell volume: 4081.6 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No