Information card for entry 4087023

Structure parameters

• Formula: C57 H70 F6 Ir N3 O4 S2
• Calculated formula: C57 H70 F6 Ir N3 O4 S2
• SMILES: [Ir]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)=C1N(c2c(C3CCCCC3)ccc3ccc(C6CCCCC6)cc23)CCN1c1c2c(ccc1C1CCCCC1)ccc(c2)C1CCCCC1.C(F)(F)(F)S(=O)([O-])=NS(=O)(=O)C(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: 11.0054 ± 0.0003 Å
• b: 14.5748 ± 0.0003 Å
• c: 18.979 ± 0.0004 Å
• α: 95.964 ± 0.002°
• β: 106.586 ± 0.002°
• γ: 110.697 ± 0.002°
• Cell volume: 2657.14 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No