Information card for entry 4031538

Structure parameters

• Formula: C34 H35 F12 N8 P3 Ru
• Calculated formula: C34 H35 F12 N8 P3 Ru
• SMILES: [Ru]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([n]2cccnc2N2C=CN(C=12)C)([N]#CC)([N]#CC)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC
• 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: 9.913 ± 0.0016 Å
• b: 12.665 ± 0.002 Å
• c: 18.222 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 66.96°
• Cell volume: 2105.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No