Information card for entry 7713755

Structure parameters

• Formula: C63 H55 Cl N5 O2 P2 Ru
• Calculated formula: C63 H55 Cl N5 O2 P2 Ru
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3n(c(cc3c3[n]1c(ccc3)c1[n]2n(c(c1)C)c1ccc(OC)cc1)C)c1ccc(OC)cc1.[Cl-]
• Title of publication: Pyrazole-pyridine-pyrazole (NNN) ruthenium(II) complex catalyzed acceptorless dehydrogenation of alcohols to aldehydes.
• Authors of publication: Chen, Yinyin; Cui, Tianhua; Chen, Hua; Li Zheng, Xue; Fu, Haiyan; Li, Ruixiang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 11.2274 ± 0.0005 Å
• b: 24.983 ± 0.002 Å
• c: 21.397 ± 0.0014 Å
• α: 90°
• β: 94.992 ± 0.006°
• γ: 90°
• Cell volume: 5979 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1558
• Residual factor for significantly intense reflections: 0.1322
• Weighted residual factors for significantly intense reflections: 0.2438
• Weighted residual factors for all reflections included in the refinement: 0.2571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No