Information card for entry 7030478

Structure parameters

• Formula: C21 H28 Cl2 N4 O Ru S
• Calculated formula: C21 H28 Cl2 N4 O Ru S
• SMILES: [Ru]12(Cl)([S](=O)(C)C)([n]3ccccc3C[N]1(Cc1[n]2cccc1)CCCn1cccc1)Cl
• Title of publication: Polypyrrole-functionalized ruthenium carbene catalysts as efficient heterogeneous systems for olefin epoxidation.
• Authors of publication: Dakkach, Mohamed; Fontrodona, Xavier; Parella, Teodor; Atlamsani, Ahmed; Romero, Isabel; Rodríguez, Montserrat
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 26
• Pages of publication: 9916 - 9923
• a: 11.0431 ± 0.0005 Å
• b: 12.1413 ± 0.0006 Å
• c: 17.339 ± 0.0008 Å
• α: 90°
• β: 92.328 ± 0.001°
• γ: 90°
• Cell volume: 2322.85 ± 0.19 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 7
• 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: 0.0294
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No