Information card for entry 7128492

Structure parameters

• Formula: C43 H51 Cl3 N3 O Ru
• Calculated formula: C43 H51 Cl3 N3 O Ru
• Title of publication: Uncommon carbene-to-azole ligand rearrangement of N-heterocyclic carbenes in a ruthenium system.
• Authors of publication: Zhang, Bo; Duan, Yu'ai; Zhang, Xin; Guo, Shuai
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 56
• Pages of publication: 6879 - 6882
• a: 15.6278 ± 0.0002 Å
• b: 19.7257 ± 0.0002 Å
• c: 26.6898 ± 0.0002 Å
• α: 87.216 ± 0.001°
• β: 76.249 ± 0.001°
• γ: 88.133 ± 0.001°
• Cell volume: 7980.52 ± 0.15 ų
• Cell temperature: 99.98 ± 0.1 K
• Ambient diffraction temperature: 99.98 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No