Information card for entry 7060996

Structure parameters

• Formula: C21 H23 Br0.3 Cl0.7 Ir N3
• Calculated formula: C21 H23 Br0.296 Cl0.704 Ir N3
• 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: 15.9625 ± 0.0014 Å
• b: 15.315 ± 0.0013 Å
• c: 8.0607 ± 0.0007 Å
• α: 90°
• β: 95.794 ± 0.004°
• γ: 90°
• Cell volume: 1960.5 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No