Information card for entry 4036191

Structure parameters

• Formula: C14 H6 F2 N2 S3
• Calculated formula: C14 H6 F2 N2 S3
• Title of publication: Effect of fluorination of 2,1,3-benzothiadiazole.
• Authors of publication: Nielsen, Christian B.; White, Andrew J. P.; McCulloch, Iain
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 10
• Pages of publication: 5045 - 5048
• a: 15.734 ± 0.0009 Å
• b: 4.8131 ± 0.0002 Å
• c: 17.7517 ± 0.0008 Å
• α: 90°
• β: 104.822 ± 0.005°
• γ: 90°
• Cell volume: 1299.59 ± 0.11 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.058
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No