Information card for entry 4066497

Structure parameters

• Formula: C44 H58 Cl0.7 I1.3 Ir N5
• Calculated formula: C44 H58 Cl0.7 I1.3 Ir N5
• SMILES: [Ir]123(=C4N(C=CN4C45CC6CC(C5)CC(C4)C6)c4c(cc(c(c4)n4c[n+](cc4)C45CC6CC(C4)CC(C5)C6)C)C)([CH]4=[CH]1CC[CH]2=[CH]3CC4)Cl.[Ir]123(=C4N(C=CN4C45CC6CC(C5)CC(C4)C6)c4c(cc(c(c4)n4c[n+](cc4)C45CC6CC(C4)CC(C5)C6)C)C)([CH]4=[CH]1CC[CH]2=[CH]3CC4)Cl.[Ir]123(=C4N(C=CN4C45CC6CC(C5)CC(C4)C6)c4c(cc(c(c4)n4c[n+](cc4)C45CC6CC(C4)CC(C5)C6)C)C)([CH]4=[CH]1CC[CH]2=[CH]3CC4)I.C(#N)C.[I-].C(#N)C.[I-].C(#N)C.[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: 10.509 ± 0.0002 Å
• b: 29.9709 ± 0.0006 Å
• c: 14.7927 ± 0.0003 Å
• α: 90°
• β: 116.888 ± 0.001°
• γ: 90°
• Cell volume: 4155.48 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0875
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No