Information card for entry 1566839

Structure parameters

• Formula: C27 H19 N3
• Calculated formula: C27 H19 N3
• SMILES: n12c(c(c(c3ccccc3)c1nc(cc2c1ccccc1)C)C#N)c1ccccc1
• 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: 7.4603 ± 0.0007 Å
• b: 14.026 ± 0.0012 Å
• c: 19.2722 ± 0.0015 Å
• α: 90°
• β: 98.736 ± 0.009°
• γ: 90°
• Cell volume: 1993.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1169
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.256
• Weighted residual factors for all reflections included in the refinement: 0.2871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No