Information card for entry 1566843

Structure parameters

• Formula: C29 H23 N3 S2
• Calculated formula: C29 H23 N3 S2
• Title of publication: Synthesis of Unsymmetrically Tetrasubstituted Pyrroles and Studies of AIEE in Pyrrolo[1,2-a]pyrimidine Derivatives
• Authors of publication: Li, Taian; Chiou, Mong-Feng; Li, Yajun; Ye, Changqing; Su, Min; Xue, Mengyu; Yuan, Xiaobin; Wang, Chuanchuan; Wan, Wen-Ming; Li, Daliang; Bao, Hongli
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 17.7692 ± 0.0018 Å
• b: 7.587 ± 0.0006 Å
• c: 17.8377 ± 0.0014 Å
• α: 90°
• β: 91.248 ± 0.008°
• γ: 90°
• Cell volume: 2404.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1065
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.2282
• Weighted residual factors for all reflections included in the refinement: 0.2975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No