Information card for entry 4087029

Structure parameters

• Formula: C59.75 H78.51 Cl5.51 F6 Ir N3 P
• Calculated formula: C59.753 H78.506 Cl5.506 F6 Ir N3 P
• 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: 18.0827 ± 0.0002 Å
• b: 17.8237 ± 0.0002 Å
• c: 20.6495 ± 0.0002 Å
• α: 90°
• β: 114.936 ± 0.002°
• γ: 90°
• Cell volume: 6034.93 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0503
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0889
• 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