Information card for entry 4033422

Structure parameters

• Formula: C36 H32 N2 S4
• Calculated formula: C36 H32 N2 S4
• SMILES: c1nc(cc(C=C(c2ccc(cc2)SC)c2ccc(cc2)SC)n1)C=C(c1ccc(cc1)SC)c1ccc(cc1)SC
• 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: 8.5778 ± 0.0006 Å
• b: 13.4422 ± 0.001 Å
• c: 14.8404 ± 0.0012 Å
• α: 77.608 ± 0.003°
• β: 82.915 ± 0.003°
• γ: 71.874 ± 0.003°
• Cell volume: 1585.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No