Information card for entry 4028254

Structure parameters

• Formula: C12 H10 O2 S
• Calculated formula: C12 H10 O2 S
• SMILES: S(c1c(O)cccc1)c1c(O)cccc1
• Title of publication: Cu-Catalyzed Synthesis of Diaryl Thioethers and S-Cycles by Reaction of Aryl Iodides with Carbon Disulfide in the Presence of DBU
• Authors of publication: Peng Zhao; Hang Yin; Hongxin Gao; Chanjuan Xi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5001 - 5006
• a: 8.4875 ± 0.0017 Å
• b: 6.6947 ± 0.0013 Å
• c: 17.625 ± 0.004 Å
• α: 90°
• β: 92.5 ± 0.03°
• γ: 90°
• Cell volume: 1000.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No