Information card for entry 1553458

Structure parameters

• Common name: vs_nts_ru2
• Formula: C42 H43 Cl2 N3 O4 Ru S
• Calculated formula: C42 H43 Cl2 N3 O4 Ru S
• SMILES: [Ru]1(Cl)(Cl)([O]=S(=O)(N(C=1C#CC1=CCOC1)c1ccccc1)c1ccc(cc1)C)(C#[O])=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Structure and reactivity of sulfonamide- and acetate-chelated ruthenium alkylidene complexes
• Authors of publication: Sabbasani, Venkata R.; Yun, Sang Young; Lee, Daesung
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 939
• a: 40.354 ± 0.008 Å
• b: 40.354 ± 0.008 Å
• c: 14.657 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 20670 ± 7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1839
• Weighted residual factors for all reflections included in the refinement: 0.1966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.297
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No