Information card for entry 4087034

Structure parameters

• Formula: C64 H78 Ag Cl F6 Ir N3 O4 S2
• Calculated formula: C64 H78 Ag Cl F6 Ir N3 O4 S2
• 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: 20.0596 ± 0.0003 Å
• b: 15.4526 ± 0.0001 Å
• c: 20.0168 ± 0.0002 Å
• α: 90°
• β: 103.447 ± 0.001°
• γ: 90°
• Cell volume: 6034.57 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No