Information card for entry 4518723

Structure parameters

• Formula: C12 H8 F2 S2
• Calculated formula: C12 H8 F2 S2
• Title of publication: Squeezing Out the Catalysts: A Sustainable Approach to Disulfide Bond Exchange in Aryl Disulfides
• Authors of publication: Sobczak, Szymon; Ratajczyk, Paulina; Katrusiak, Andrzej
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2021
• Journal volume: 9
• Journal issue: 20
• Pages of publication: 7171 - 7178
• a: 5.7416 ± 0.0003 Å
• b: 13.0516 ± 0.001 Å
• c: 14.497 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1086.36 ± 0.12 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No