Information card for entry 4080869

Structure parameters

• Formula: C68 H58 N6 P2 Ru
• Calculated formula: C67.5 H58 N6 P2 Ru
• SMILES: [RuH]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)n3c4ccccc4nc3c3[n]1c(n1[n]2nc2c1cccc2)ccc3.c1(ccccc1)C.c1(ccccc1)C
• 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: 15.338 ± 0.007 Å
• b: 13.72 ± 0.006 Å
• c: 27.325 ± 0.011 Å
• α: 90°
• β: 96.145 ± 0.012°
• γ: 90°
• Cell volume: 5717 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1024
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No