Information card for entry 7246296

Structure parameters

• Formula: C20 H12 N2 S3
• Calculated formula: C20 H12 N2 S3
• Title of publication: Regioselective electrophilic aromatic borylation as a method for synthesising sterically hindered benzothiadiazole fluorophores
• Authors of publication: Taylor, Dominic; Malcomson, Thomas; Zhakeyev, Adilet; Rosair, Georgina M.; Paterson, Martin J.; Marques-Hueso, Jose; Dalgarno, Scott J.; Vilela, Filipe
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 5826 - 5832
• a: 6.8773 ± 0.0001 Å
• b: 7.4161 ± 0.0001 Å
• c: 16.8392 ± 0.0003 Å
• α: 89.364 ± 0.0007°
• β: 85.3723 ± 0.0007°
• γ: 73.5196 ± 0.0007°
• Cell volume: 820.81 ± 0.02 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No