Information card for entry 1553455

Structure parameters

• Common name: vs_nts_vs_oac_2
• Formula: C40 H47 Cl2 N3 O4 Ru S
• Calculated formula: C40 H47 Cl2 N3 O4 Ru S
• SMILES: [Ru]1(Cl)(Cl)([O]=C(OC(C=1C#CC1=CCCN1S(=O)(=O)c1ccc(C)cc1)(C)C)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: 11.3136 ± 0.0015 Å
• b: 21.889 ± 0.003 Å
• c: 16.102 ± 0.003 Å
• α: 90°
• β: 97.063 ± 0.005°
• γ: 90°
• Cell volume: 3957.3 ± 1.1 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: 0.0622
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No