Information card for entry 7155558

Structure parameters

• Formula: C16 H14 O2 S2
• Calculated formula: C16 H14 O2 S2
• SMILES: S(c1c(S/C=C/C=C/C=O)cccc1)/C=C/C=C/C=O
• Title of publication: Photochemical Studies on Bis-Sulfide and -Sulfone Tethered Polyenic Derivatives
• Authors of publication: Fensterbank, Louis; Guelen, Simon; Blazejak, Max; Chamoreau, Lise-Marie; Arnaud, Huguet; Derenne, Sylvie; Volatron, Francois; Mansuy, Virgine
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 13.8437 ± 0.0004 Å
• b: 12.6589 ± 0.0004 Å
• c: 8.7099 ± 0.0002 Å
• α: 90°
• β: 100.811 ± 0.002°
• γ: 90°
• Cell volume: 1499.28 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0514
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No