Information card for entry 2022589

Structure parameters

• Chemical name: 15,16-Dibutyl-14,17-didodecyldithieno[2'',3'':2',3']indolo[6',7':4,5]pyrrolo[3,2-<i>e</i>:2',3'-<i>g</i>][2,1,3]benzothiadiazole
• Formula: C58 H76 N6 S3
• Calculated formula: C58 H76 N6 S3
• Title of publication: Synthesis and properties of a novel decacyclic <i>S</i>,<i>N</i>-heteroacene
• Authors of publication: Li, Gongchun; Wang, Wei; Zhan, Chun; Xiao, Shengqiang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 4
• a: 26.461 ± 0.0003 Å
• b: 21.2115 ± 0.0003 Å
• c: 9.2552 ± 0.0001 Å
• α: 90°
• β: 90.044 ± 0.001°
• γ: 90°
• Cell volume: 5194.73 ± 0.11 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 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: 0.0496
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes