Information card for entry 4088270

Structure parameters

• Formula: C47 H37 Cl3 F3 Ir N O8 P2 S
• Calculated formula: C47 H37 Cl2.946 F3 Ir N O8 P2 S
• 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: 11.0544 ± 0.0001 Å
• b: 16.6389 ± 0.0001 Å
• c: 25.8602 ± 0.0001 Å
• α: 90°
• β: 90.44 ± 0.001°
• γ: 90°
• Cell volume: 4756.41 ± 0.05 ų
• Cell temperature: 92 ± 2 K
• Ambient diffraction temperature: 92 ± 2 K
• Number of distinct elements: 9
• 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: 0.0379
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No