Information card for entry 7128724

Structure parameters

• Formula: C50 H38 O2 S2
• Calculated formula: C50 H38 O2 S2
• SMILES: S1C(=C2C(c3c1cccc3)=C(c1c2cccc1)c1ccc(cc1)C)C1=C2C(c3ccccc3S1)=C(c1ccccc21)c1ccc(cc1)C.O=C(OCC)C
• Title of publication: Ni-catalyzed non-activated C-S bond cleavage at ambient temperature for the synthesis of sulfur-containing polycyclic compounds.
• Authors of publication: Shibata, Takanori; Sekine, Ayato; Akino, Mika; Ito, Mamoru
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 72
• Pages of publication: 9048 - 9051
• a: 7.5599 ± 0.0003 Å
• b: 15.0534 ± 0.0006 Å
• c: 17.4891 ± 0.0007 Å
• α: 105.364 ± 0.007°
• β: 95.79 ± 0.007°
• γ: 99.56 ± 0.007°
• Cell volume: 1870.42 ± 0.16 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.2115
• Residual factor for significantly intense reflections: 0.126
• Weighted residual factors for significantly intense reflections: 0.205
• Weighted residual factors for all reflections included in the refinement: 0.2387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No