Information card for entry 7128489

Structure parameters

• Formula: C25 H32 Cl N3 O Ru
• Calculated formula: C25 H32 Cl N3 O Ru
• SMILES: [Ru]123456(Cl)(c7n(n[n+](C)c7CCCC)c7cc(ccc17)C(=O)C)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C)C(C)C
• 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: 7.68636 ± 0.00012 Å
• b: 17.1382 ± 0.0003 Å
• c: 18.5598 ± 0.0003 Å
• α: 90°
• β: 100.965 ± 0.0017°
• γ: 90°
• Cell volume: 2400.25 ± 0.07 ų
• Cell temperature: 108.85 ± 0.1 K
• Ambient diffraction temperature: 108.85 ± 0.1 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: 0.0272
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No