Information card for entry 7157984

Structure parameters

• Formula: C38 H37 Cl F6 N2 P2 Ru
• Calculated formula: C38 H37 Cl F6 N2 P2 Ru
• SMILES: [Ru]123456(Cl)([P](c7ccccc7)(c7c(cccc7)CN7C=1N(c1ccccc1)C=C7)c1ccccc1)[c]1([cH]6[cH]5[c]2([cH]4[cH]31)C(C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Ruthenium(II) complexes with N-heterocyclic carbene-phosphine ligands for the <i>N</i>-alkylation of amines with alcohols.
• Authors of publication: Huang, Ming; Li, Yinwu; Lan, Xiao-Bing; Liu, Jiahao; Zhao, Cunyuan; Liu, Yan; Ke, Zhuofeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 15
• Pages of publication: 3451 - 3461
• a: 10.4412 ± 0.0001 Å
• b: 11.3932 ± 0.0002 Å
• c: 29.2341 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3477.65 ± 0.08 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No