Information card for entry 1553454

Structure parameters

• Formula: C44 H49 Cl2 N3 O3 Ru S
• Calculated formula: C44 H49 Cl2 N3 O3 Ru S
• SMILES: C1(C#CC2=CCC(C2O)(C)C)N(S(=[O][Ru]=1(=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(C)cc1C)C)(Cl)Cl)(=O)c1ccc(cc1)C)c1ccccc1
• 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: 16.8326 ± 0.0017 Å
• b: 12.2762 ± 0.0018 Å
• c: 20.4575 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4227.3 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No