Information card for entry 4031536

Structure parameters

• Formula: C16 H20 F12 N8 P2 Ru
• Calculated formula: C16 H20 F12 N8 P2 Ru
• SMILES: [Ru]1([N]#CC)([n]2c(N3C=1N(C=C3)C)nccc2)([N]#CC)([N]#CC)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis and structures of ruthenium-NHC complexes and their catalysis in hydrogen transfer reaction.
• Authors of publication: Chen, Chao; Lu, Chunxin; Zheng, Qing; Ni, Shengliang; Zhang, Min; Chen, Wanzhi
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2015
• Journal volume: 11
• Pages of publication: 1786 - 1795
• a: 11.2914 ± 0.0005 Å
• b: 12.7244 ± 0.0006 Å
• c: 21.4357 ± 0.0011 Å
• α: 90°
• β: 102.469 ± 0.004°
• γ: 90°
• Cell volume: 3007.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.2121
• Weighted residual factors for all reflections included in the refinement: 0.2322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No