Information card for entry 4518719

Structure parameters

• Formula: C13 H11 N O2 S2
• Calculated formula: C13 H11 N O2 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: 6.637 ± 0.0005 Å
• b: 24.4347 ± 0.0018 Å
• c: 7.9539 ± 0.0009 Å
• α: 90°
• β: 93.577 ± 0.008°
• γ: 90°
• Cell volume: 1287.4 ± 0.2 ų
• Cell temperature: 299.4 ± 0.4 K
• Ambient diffraction temperature: 299.4 ± 0.4 K
• Number of distinct elements: 5
• 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: 0.0538
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No