Information card for entry 7713756

Structure parameters

• Formula: C49 H46 Cl2 N5 O2 P2 Ru
• Calculated formula: C49 H47 Cl2 N5 O2 P2 Ru
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3c(c4[n]2[nH]c(c4)C)cccc3c2[n]1[nH]c(c2)C.[Cl-].O.O
• 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: 11.8398 ± 0.0008 Å
• b: 21.1962 ± 0.0019 Å
• c: 19.7092 ± 0.0017 Å
• α: 90°
• β: 94.851 ± 0.003°
• γ: 90°
• Cell volume: 4928.5 ± 0.7 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 K
• Number of distinct elements: 7
• 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: 0.0682
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.193
• Weighted residual factors for all reflections included in the refinement: 0.2014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No