Information card for entry 7050096

Structure parameters

• Formula: C31 H35 B2 Cl2 F8 N3 O2 Ru
• Calculated formula: C31 H35 B2 Cl2 F8 N3 O2 Ru
• SMILES: ClCCCl.[Ru]123456([n]7c8ccccc8oc7C(c7oc8ccccc8[n]17)(C)C)([N]#CC)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Direct propargylation of furan and arene by propargylic alcohols promoted by bisoxazoline‒ruthenium catalysts
• Authors of publication: Cédric Fischmeister; Loïc Toupet; Pierre H. Dixneuf
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 6
• Pages of publication: 765
• a: 14.4571 ± 0.0004 Å
• b: 16.0168 ± 0.0004 Å
• c: 16.1516 ± 0.0005 Å
• α: 90°
• β: 112.092 ± 0.001°
• γ: 90°
• Cell volume: 3465.42 ± 0.17 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0826
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No