Information card for entry 4031535

Structure parameters

• Formula: C20 H22 F12 N10 P2 Ru
• Calculated formula: C20 H22 F12 N10 P2 Ru
• SMILES: CN1C2=[Ru]3(=C4N(C)C=CN4c4nccc[n]34)([n]3c(N2C=C1)nccc3)([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: 23.24 ± 0.003 Å
• b: 10.341 ± 0.0005 Å
• c: 16.06 ± 0.004 Å
• α: 90°
• β: 130.19 ± 0.03°
• γ: 90°
• Cell volume: 2948.4 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No