Information card for entry 4087028

Structure parameters

• Formula: C58 H72 Cl2 F3 Ir N2 O2
• Calculated formula: C58 H72 Cl2 F3 Ir N2 O2
• Title of publication: In-Depth Study on Chloride Abstractions from (NHC)Ir(COD)Cl Complexes
• Authors of publication: Sipos, Gellért; Gao, Pengchao; Foster, Daven; Skelton, Brian W.; Sobolev, Alexandre N.; Dorta, Reto
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 4
• Pages of publication: 801
• a: 10.8668 ± 0.0002 Å
• b: 16.5355 ± 0.0003 Å
• c: 29.5188 ± 0.0005 Å
• α: 90°
• β: 94.212 ± 0.002°
• γ: 90°
• Cell volume: 5289.85 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0642
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No