Information card for entry 7128490

Structure parameters

• Formula: C41 H48 Cl N3 Ru
• Calculated formula: C41 H48 Cl N3 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: 9.7938 ± 0.0002 Å
• b: 13.4269 ± 0.0002 Å
• c: 14.9677 ± 0.0002 Å
• α: 66.924 ± 0.001°
• β: 77.554 ± 0.002°
• γ: 79.592 ± 0.001°
• Cell volume: 1758.05 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No