Information card for entry 4066496

Structure parameters

• Formula: C44 H59 I3 Ir N5
• Calculated formula: C44 H59 I3 Ir N5
• SMILES: [Ir]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)(I)I.c1n(cc[n+]1C12CC3CC(C1)CC(C2)C3)c1cc(c(cc1C)C)n1c[n+](cc1)C12CC3CC(C2)CC(C1)C3.CC#N.[I-]
• Title of publication: Evidence for C−H···X−Ir (X = Cl or I) Hydrogen Bonding between Imidazolium Salts and Iridium-Bound Halides and Formation of Ir(I) NHC Complexes†
• Authors of publication: Zuo, Weiwei; Braunstein, Pierre
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5535
• a: 26.3151 ± 0.0007 Å
• b: 9.6141 ± 0.0002 Å
• c: 18.0668 ± 0.0006 Å
• α: 90°
• β: 104.918 ± 0.001°
• γ: 90°
• Cell volume: 4416.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0705
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No