Information card for entry 7037626

Structure parameters

• Formula: C54 H48 B2 Cl4 F4 N6 P2 Ru S
• Calculated formula: C54 H48 B2 Cl4 F4 N6 P2 Ru S
• SMILES: [Ru]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)=CC(=Cc1c3ccs1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].ClCCl.ClCCl
• Title of publication: Synthesis of aromatic ruthenabenzothiophenes via C-H activation of thiophenes.
• Authors of publication: Zhuo, Qingde; Chen, Zhiyong; Yang, Yuhui; Zhou, Xiaoxi; Han, Feifei; Zhu, Jun; Zhang, Hong; Xia, Haiping
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 3
• Pages of publication: 913 - 917
• a: 16.2188 ± 0.0007 Å
• b: 15.6604 ± 0.0006 Å
• c: 21.858 ± 0.0009 Å
• α: 90°
• β: 98.26 ± 0.004°
• γ: 90°
• Cell volume: 5494.2 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No