Information card for entry 7135101

Structure parameters

• Formula: C22 H16 N2 S
• Calculated formula: C22 H16 N2 S
• Title of publication: Eco-friendly synthesis of highly emissive benzothiadiazole-based fluorophores <i>via</i> a solvent-free hand-grinding Horner-Wadsworth-Emmons reaction in ≤1 minute.
• Authors of publication: Gnanasekaran, Premkumar; Chen, Chia-Yu; Chu, Ting-Hung; Lin, Po-Heng; Chang, Yuan Jay
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 92
• Pages of publication: 18148 - 18151
• a: 9.5987 ± 0.0005 Å
• b: 15.087 ± 0.0009 Å
• c: 11.7651 ± 0.0007 Å
• α: 90°
• β: 101.039 ± 0.002°
• γ: 90°
• Cell volume: 1672.25 ± 0.17 ų
• Cell temperature: 150.15 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 4
• 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: 0.1206
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.2208
• Weighted residual factors for all reflections included in the refinement: 0.2716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No