Information card for entry 7246294

Structure parameters

• Formula: C18 H11 B Cl2 N2 S
• Calculated formula: C18 H11 B Cl2 N2 S
• 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: 11.5839 ± 0.0004 Å
• b: 7.0849 ± 0.0003 Å
• c: 18.9487 ± 0.0008 Å
• α: 90°
• β: 91.452 ± 0.003°
• γ: 90°
• Cell volume: 1554.64 ± 0.11 ų
• Cell temperature: 101 K
• Ambient diffraction temperature: 101 K
• Number of distinct elements: 6
• 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: 0.0398
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No