Information card for entry 7024492

Structure parameters

• Formula: C45 H40 B F4 N2 P2 Ru
• Calculated formula: C45 H40 B F4 N2 P2 Ru
• SMILES: [Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)([N]#CC)[c]5([cH]4[cH]3[cH]2[cH]15)N(C)C.[B](F)(F)(F)[F-]
• Title of publication: Dialkylamino cyclopentadienyl ruthenium(ii) complex-catalyzed alpha-alkylation of arylacetonitriles with primary alcohols.
• Authors of publication: Cheung, Hung Wai; Li, Juan; Zheng, Wenxu; Zhou, Zhongyuan; Chiu, Yu Hin; Lin, Zhenyang; Lau, Chak Po
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 1
• Pages of publication: 265 - 274
• a: 20.6849 ± 0.0005 Å
• b: 10.1795 ± 0.0002 Å
• c: 19.2592 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4055.25 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No