Information card for entry 1553453

Structure parameters

• Common name: ru_nts_coord_diester_7a
• Formula: C48 H53 Cl2 N3 O6 Ru S
• Calculated formula: C48 H53 Cl2 N3 O6 Ru S
• SMILES: [Ru]1(Cl)(Cl)([O]=S(=O)(N(C=1C#CC1=CCC(C1)(C(=O)OCC)C(=O)OCC)c1ccccc1)c1ccc(cc1)C)=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: 8.4973 ± 0.001 Å
• b: 40.566 ± 0.006 Å
• c: 26.516 ± 0.004 Å
• α: 90°
• β: 97.469 ± 0.004°
• γ: 90°
• Cell volume: 9063 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.186
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No