Information card for entry 4033425

Structure parameters

• Formula: C20 H18 N2 S2
• Calculated formula: C20 H18 N2 S2
• SMILES: S(C)c1ccc(cc1)C(=Cc1ncncc1)c1ccc(SC)cc1
• Title of publication: Ruthenium(II)-Catalyzed C-H (Hetero)Arylation of Alkenylic 1,n-Diazines (n = 2, 3, and 4): Scope, Mechanism, and Application in Tandem Hydrogenations.
• Authors of publication: Gramage-Doria, Rafael; Achelle, Sylvain; Bruneau, Christian; Robin-le Guen, Françoise; Dorcet, Vincent; Roisnel, Thierry
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 3
• Pages of publication: 1462 - 1477
• a: 42.452 ± 0.003 Å
• b: 8.5066 ± 0.0005 Å
• c: 9.6005 ± 0.0007 Å
• α: 90°
• β: 98.667 ± 0.002°
• γ: 90°
• Cell volume: 3427.4 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No