Information card for entry 7123708

Structure parameters

• Formula: C21 H22 Cl3 D I N3 O2 Ru
• Calculated formula: C21 H22 Cl3 D I N3 O2 Ru
• Title of publication: Highly active bidentate N-heterocyclic carbene/ruthenium complexes performing dehydrogenative coupling of alcohols and hydroxides in open air
• Authors of publication: Wang, Zhi-Qin; Tang, Xiaosheng; Yang, Zhao-Qi; yu, baoyi; Wang, Hua-Jing; Sang, Wei; Yuan, Ye; Chen, Cheng; Verpoort, Francis
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 7.7867 ± 0.0002 Å
• b: 11.3713 ± 0.0002 Å
• c: 14.9139 ± 0.0003 Å
• α: 69.44 ± 0.002°
• β: 86.519 ± 0.002°
• γ: 76.073 ± 0.002°
• Cell volume: 1199.68 ± 0.05 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No