Information card for entry 7712057

Structure parameters

• Formula: C73.5 H49 B F36 Ir N O2 P2
• Calculated formula: C71 H43 B F36 Ir N O2 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: 13.06139 ± 0.00017 Å
• b: 16.8397 ± 0.0002 Å
• c: 20.1252 ± 0.0003 Å
• α: 70.0356 ± 0.0013°
• β: 85.556 ± 0.0011°
• γ: 67.5931 ± 0.0013°
• Cell volume: 3839.33 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1692
• Weighted residual factors for all reflections included in the refinement: 0.1739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No