Information card for entry 1566842

Structure parameters

• Formula: C26 H25 N3
• Calculated formula: C26 H25 N3
• SMILES: n12c(c(c(c3ccccc3)c1nc(cc2C(C)C)C(C)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: 19.753 ± 0.002 Å
• b: 10.6344 ± 0.0012 Å
• c: 20.535 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4313.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.2038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No