Information card for entry 2022983

Structure parameters

• Chemical name: 3-Benzyl-2-[bis(1<i>H</i>-pyrrol-2-yl)methyl]thiophene
• Formula: C20 H18 N2 S
• Calculated formula: C20 H18 N2 S
• Title of publication: Crystal structure and Hirshfeld surface analysis of 3-benzyl-2-[bis(1<i>H</i>-pyrrol-2-yl)methyl]thiophene.
• Authors of publication: Sadikhova, Nurlana D.; Atioğlu, Zeliha; Guliyeva, Narmina A.; Shelukho, Evgeniya R.; Polyanskaya, Darya K.; Khrustalev, Victor N.; Akkurt, Mehmet; Bhattarai, Ajaya
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 1
• Pages of publication: 72 - 77
• a: 7.74413 ± 0.00003 Å
• b: 7.74413 ± 0.00003 Å
• c: 53.4131 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3203.27 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes