Information card for entry 7120100

Structure parameters

• Common name: BrPzIIG
• Chemical name: (3E,3'E)-3,3'-(pyrazine-2,5-diylbis(methanylylidene))bis(6-bromo-1-octylindolin-2-one)
• Formula: C20 H23 Br Cl3 N2 O
• Calculated formula: C20 H23 Br Cl3 N2 O
• Title of publication: Pyrazine-Fused Isoindigo: A New Building Block for Polymer Solar Cells with High Open Circuit Voltage
• Authors of publication: Zhang, Haoli; Li, Jiu-Long; Chai, Yunfei; Wang, Wei Vanessa; Shi, Zi-Fa; Xu, Zhu-Guo
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 4.9228 ± 0.0007 Å
• b: 11.6856 ± 0.0018 Å
• c: 19.2004 ± 0.0019 Å
• α: 97.479 ± 0.011°
• β: 93.857 ± 0.01°
• γ: 93.049 ± 0.012°
• Cell volume: 1090.5 ± 0.3 ų
• Cell temperature: 295.35 ± 0.1 K
• Ambient diffraction temperature: 295.35 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1194
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No