Information card for entry 4066495

Structure parameters

• Formula: C44 H59 Cl0.85 I2.15 Ir N5
• Calculated formula: C44 H59 Cl0.85 I2.15 Ir N5
• 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: 25.8314 ± 0.001 Å
• b: 9.545 ± 0.0004 Å
• c: 18.2929 ± 0.0006 Å
• α: 90°
• β: 103.296 ± 0.002°
• γ: 90°
• Cell volume: 4389.4 ± 0.3 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: 0.14
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No