Information card for entry 7060997

Structure parameters

• Formula: C20 H24 Cl0.35 I0.65 Ir N2
• Calculated formula: C20 H24 Cl0.35 I0.65 Ir N2
• Title of publication: NHC ligand-based half-sandwich iridium complexes: synthesis, structure and catalytic activity in acceptorless dehydrogenation and transfer hydrogenation
• Authors of publication: Li, Rong-Jian; Wang, Yang; Jin, Yan; Deng, Wei; Liu, Zhen-Jiang; Yao, Zi-Jian
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 40
• Pages of publication: 19002 - 19010
• a: 13.6569 ± 0.0008 Å
• b: 8.7972 ± 0.0005 Å
• c: 16.3348 ± 0.001 Å
• α: 90°
• β: 102.717 ± 0.002°
• γ: 90°
• Cell volume: 1914.4 ± 0.2 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: 0.0305
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No