Information card for entry 4087033

Structure parameters

• Formula: C79.5 H98 Ag Cl F6 Ir N2 P
• Calculated formula: C79.5 H98 Ag Cl F6 Ir N2 P
• SMILES: [Ir]12345([Ag]67([Cl]1)([c]1(c(C8CCCCC8)ccc8ccc(C9CCCCC9)c[c]618)N1C=5N(CC1)c1c(C5CCCCC5)ccc5ccc(C6CCCCC6)cc15)[cH]1c(ccc[cH]71)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 17.1884 ± 0.0009 Å
• b: 15.332 ± 0.0008 Å
• c: 30.0582 ± 0.0017 Å
• α: 90°
• β: 101.763 ± 0.006°
• γ: 90°
• Cell volume: 7755 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1671
• Residual factor for significantly intense reflections: 0.0972
• Weighted residual factors for significantly intense reflections: 0.2348
• Weighted residual factors for all reflections included in the refinement: 0.276
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No