Information card for entry 7128493

Structure parameters

• Formula: C37 H40 Cl N3 Ru
• Calculated formula: C37 H40 Cl N3 Ru
• SMILES: [Ru]123456(Cl)([n]7nn(c(c7C(=C(c7c1cccc7)c1ccccc1)c1ccccc1)CCCC)C)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)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: 22.3564 ± 0.0008 Å
• b: 14.7681 ± 0.0006 Å
• c: 19.7942 ± 0.0007 Å
• α: 90°
• β: 99.722 ± 0.001°
• γ: 90°
• Cell volume: 6441.4 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No