Information card for entry 4087025

Structure parameters

• Formula: C61 H82 Ag Cl F3 Ir N2 O3 S
• Calculated formula: C61 H82 Ag Cl F3 Ir N2 O3 S
• SMILES: [Ir]12345([Ag]([Cl]1)([c]16c(c(C7CCCCC7)ccc6ccc(c1)C1CCCCC1)N1C=5N(CC1)c1c(C5CCCCC5)ccc5ccc(C6CCCCC6)cc15)OS(=O)(=O)C(F)(F)F)[CH]1=[CH]2CC[CH]3=[CH]4CC1.CCCCC
• 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: 16.1808 ± 0.0002 Å
• b: 20.6128 ± 0.0002 Å
• c: 18.5105 ± 0.0002 Å
• α: 90°
• β: 114.452 ± 0.002°
• γ: 90°
• Cell volume: 5620.1 ± 0.14 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No