Information card for entry 4087030

Structure parameters

• Formula: C59 H75 Cl2 F3 Ir N3 O3 S
• Calculated formula: C59 H75 Cl2 F3 Ir N3 O3 S
• 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: 14.3668 ± 0.0002 Å
• b: 13.4725 ± 0.0001 Å
• c: 29.5799 ± 0.0003 Å
• α: 90°
• β: 102.444 ± 0.001°
• γ: 90°
• Cell volume: 5590.88 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• 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: 0.0512
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No