Information card for entry 4518717

Structure parameters

• Formula: C12 H8 Br N O2 S2
• Calculated formula: C12 H8 Br 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: 7.5012 ± 0.0013 Å
• b: 7.6684 ± 0.0014 Å
• c: 12.37 ± 0.002 Å
• α: 77.306 ± 0.015°
• β: 82.115 ± 0.015°
• γ: 74.588 ± 0.015°
• Cell volume: 666.8 ± 0.2 ų
• Cell temperature: 299.5 ± 0.2 K
• Ambient diffraction temperature: 299.5 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No