Information card for entry 4080868

Structure parameters

• Formula: C54 H42 Cl2 N6 P2 Ru
• Calculated formula: C54 H42 Cl2 N6 P2 Ru
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)(Cl)[n]3c4ccccc4[nH]c3c3[n]1c(n1[n]2nc2c1cccc2)ccc3.[Cl-]
• Title of publication: Ruthenium(II) Complex Catalysts Bearing a Pyridyl-Based Benzimidazolyl‒Benzotriazolyl Ligand for Transfer Hydrogenation of Ketones
• Authors of publication: Du, Wangming; Wu, Ping; Wang, Qingfu; Yu, Zhengkun
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 10
• Pages of publication: 3083
• a: 10.1354 ± 0.0014 Å
• b: 20.092 ± 0.003 Å
• c: 25.755 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5244.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0979
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No