Information card for entry 7246297

Structure parameters

• Formula: C26 H16 N2 S3
• Calculated formula: C26 H16 N2 S3
• SMILES: s1nc2c(ccc(c2n1)c1sccc1c1ccccc1)c1sccc1c1ccccc1
• 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: 9.9159 ± 0.0003 Å
• b: 9.8182 ± 0.0003 Å
• c: 10.8445 ± 0.0003 Å
• α: 90°
• β: 101.793 ± 0.001°
• γ: 90°
• Cell volume: 1033.5 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0224
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No