Information card for entry 4087022

Structure parameters

• Formula: C56 H72 B Cl2 F4 Ir N2
• Calculated formula: C56 H72 B Cl2 F4 Ir N2
• SMILES: [Ir]123456(=C7N(CCN7[c]71[c]13c(ccc7C3CCCCC3)ccc([cH]21)C1CCCCC1)c1c(C2CCCCC2)ccc2ccc(C3CCCCC3)cc12)[CH]1=[CH]4CC[CH]5=[CH]6CC1.[B](F)(F)(F)[F-].ClCCl
• 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: 11.0781 ± 0.0001 Å
• b: 17.6947 ± 0.0002 Å
• c: 25.0413 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4908.69 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No