Information card for entry 7712059

Structure parameters

• Formula: C79 H41 B Cl2 F36 Ir N O3 P2
• Calculated formula: C79 H41 B Cl2 F36 Ir N O3 P2
• Title of publication: Iridium complexes of an <i>ortho</i>-trifluoromethylphenyl substituted PONOP pincer ligand.
• Authors of publication: Poole, Ethan W.; Bustos, Itxaso; Hood, Thomas M.; Smart, Jennifer E.; Chaplin, Adrian B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 1096 - 1104
• a: 13.31679 ± 0.00012 Å
• b: 16.5892 ± 0.00016 Å
• c: 18.86855 ± 0.00017 Å
• α: 78.4747 ± 0.0008°
• β: 78.8231 ± 0.0008°
• γ: 75.6702 ± 0.0008°
• Cell volume: 3911.19 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No