Information card for entry 7235744

Structure parameters

• Formula: C28 H31 N3 O2 S3
• Calculated formula: C28 H31 N3 O2 S3
• Title of publication: A high voltage solar cell using a donor‒acceptor conjugated polymer based on pyrrolo[3,4-f]-2,1,3-benzothiadiazole-5,7-dione
• Authors of publication: Li, Hairong; Sun, Shuangyong; Mhaisalkar, Subodh; Zin, Melvin T.; Lam, Yeng Ming; Grimsdale, Andrew C.
• Journal of publication: J. Mater. Chem. A
• Year of publication: 2014
• Journal volume: 2
• Journal issue: 42
• Pages of publication: 17925
• a: 7.8761 ± 0.0006 Å
• b: 10.7803 ± 0.0008 Å
• c: 31.713 ± 0.002 Å
• α: 94.262 ± 0.003°
• β: 93.003 ± 0.003°
• γ: 90.461 ± 0.004°
• Cell volume: 2681.3 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1355
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for significantly intense reflections: 3.49
• Goodness-of-fit parameter for all reflections included in the refinement: 2.73
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No