Information card for entry 7155555

Structure parameters

• Formula: C24 H23 Na O10 S4
• Calculated formula: C24 H23 Na O10 S4
• SMILES: c12S[C@H]3[C@H](C(=O)O)[C@H](C(=O)O)[C@H]3Sc2cccc1.OC(=O)[C@@H]1[C@@H]([C@H]2Sc3c(S[C@@H]12)cccc3)C(=O)[O-].[Na+].O.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: 6.2958 ± 0.0001 Å
• b: 40.1116 ± 0.0009 Å
• c: 10.5256 ± 0.0002 Å
• α: 90°
• β: 97.68 ± 0.002°
• γ: 90°
• Cell volume: 2634.24 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0719
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No