Information card for entry 7128723

Structure parameters

• Formula: C44 H36 S2
• Calculated formula: C44 H36 S2
• SMILES: S1C(=C(C(=C(c2ccc(cc2)C)c2ccc(cc2)C)c2c1cccc2)c1ccc(cc1)C)c1ccccc1Sc1ccc(cc1)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: 10.93 ± 0.0002 Å
• b: 13.8562 ± 0.0003 Å
• c: 26.031 ± 0.0005 Å
• α: 90°
• β: 100.882 ± 0.007°
• γ: 90°
• Cell volume: 3871.46 ± 0.16 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1098
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.2896
• Weighted residual factors for all reflections included in the refinement: 0.3046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No