Information card for entry 7706696

Structure parameters

• Chemical name: XM_SG_192
• Formula: C40 H54 Cl4 N2 O3 Ru
• Calculated formula: C40 H54 Cl4 N2 O3 Ru
• SMILES: [Ru]123456(OC(=O)O1)([c]1(C(C)C)[cH]2[cH]3[c]4([cH]5[cH]61)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.ClCCl.ClCCl
• Title of publication: A simple synthesis of [RuCl₂(NHC)(p-cymene)] complexes and their use in olefin oxidation catalysis.
• Authors of publication: Ma, Xinyuan; Guillet, Sébastien G; Peng, Min; Van Hecke, Kristof; Nolan, Steven P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 11
• Pages of publication: 3959 - 3965
• a: 14.8188 ± 0.0002 Å
• b: 12.7986 ± 0.0001 Å
• c: 22.2382 ± 0.0003 Å
• α: 90°
• β: 102.679 ± 0.001°
• γ: 90°
• Cell volume: 4114.85 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0417
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No