Information card for entry 7115065

Structure parameters

• Formula: C42 H46 N6 O2 Ru
• Calculated formula: C42 H46 N6 O2 Ru
• SMILES: [Ru]123(Oc4c(C=[N]2c2cccc(C)c2c2c([N]3=Cc3cccc(c3O1)C(C)C)cccc2C)cccc4C(C)C)([N]#CC)[N]#CC.N#CC.N#CC
• Title of publication: Bidentate carbenoid ester coordination in ruthenium(ii) Schiff-base complexes leading to excellent levels of diastereo- and enantioselectivity in catalytic alkene cyclopropanation
• Authors of publication: Munslow, Ian J.; Gillespie, Kevin M.; Deeth, Robert J.; Scott, Peter
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 17
• Pages of publication: 1638
• a: 17.9399 ± 0.0011 Å
• b: 9.4783 ± 0.0005 Å
• c: 23.263 ± 0.0014 Å
• α: 90°
• β: 103.498 ± 0.001°
• γ: 90°
• Cell volume: 3846.4 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.1254
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No