Information card for entry 7029375

Structure parameters

• Formula: C40 H39 Cl2 F12 N6 O P3 Ru
• Calculated formula: C40 H39 Cl2 F12 N6 O P3 Ru
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([O]=C(Nc3ccccc3)CN3C=CN(C=23)Cc2[n]1cccc2)([N]#CC)[N]#CC.ClCCl.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Donor functionalized ruthenium N-heterocyclic carbene complexes in alcohol oxidation reactions.
• Authors of publication: Naziruddin, Abbas Raja; Zhuang, Chun-Shiuan; Lin, Wan-Jung; Hwang, Wen-Shu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 14
• Pages of publication: 5335 - 5342
• a: 11.6726 ± 0.0007 Å
• b: 18.6442 ± 0.0011 Å
• c: 21.5813 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4696.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No