Information card for entry 1514895

Structure parameters

• Formula: C38 H38 Br2 N2 O2 S2
• Calculated formula: C38 H38 Br2 N2 O2 S2
• SMILES: CCCCCCc1ccc(cc1)n1c(=O)c(c2c1c(c1ccc(s1)Br)c(=O)n2c1ccc(cc1)CCCCCC)c1ccc(s1)Br
• Title of publication: Synthesis and characterization of 1,3,4,6-tetraarylpyrrolo[3,2-b]-pyrrole-2,5-dione (isoDPP)-based donor‒acceptor polymers with low band gap
• Authors of publication: Zhang, Haichang; Welterlich, Irina; Neudörfl, Jörg-Martin; Tieke, Bernd; Yang, Chao; Chen, Xuegang; Yang, Wenjun
• Journal of publication: Polymer Chemistry
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 17
• Pages of publication: 4682
• a: 18.397 ± 0.002 Å
• b: 8.5233 ± 0.001 Å
• c: 11.0281 ± 0.0007 Å
• α: 90°
• β: 90.413 ± 0.007°
• γ: 90°
• Cell volume: 1729.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1138
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No