Information card for entry 4031537

Structure parameters

• Formula: C29 H31 F12 N9 O0 P2 Ru
• Calculated formula: C29 H31 F12 N9 P2 Ru
• SMILES: [Ru]12([n]3c(CN4C=2N(Cc2[n]1cccc2)c1ccccc41)cccc3)([N]#CC)([N]#CC)[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: 11.4695 ± 0.0012 Å
• b: 13.1322 ± 0.0014 Å
• c: 13.7721 ± 0.0014 Å
• α: 97.701 ± 0.001°
• β: 103.213 ± 0.001°
• γ: 94.057 ± 0.001°
• Cell volume: 1990.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No