Information card for entry 1543123

Structure parameters

• Formula: C30 H32 Br2 F2 N2 O4
• Calculated formula: C30 H32 Br2 F2 N2 O4
• SMILES: Brc1cc(F)c(C2N(C(=O)C3=C(N(C(=O)C=23)CCCC)c2c(F)cc(Br)cc2)CCCC)cc1.O1CCOCC1
• Title of publication: Synthesis of fluorinated diphenyl-diketopyrrolopyrrole derivatives as new building blocks for conjugated copolymers
• Authors of publication: Jiang, Bin; Du, Chen Chen; Li, Min Jie; Gao, Ke; Kou, Li; Chen, Ming; Liu, Feng; Russell, Thomas P.; Wang, Hongyu
• Journal of publication: Polym. Chem.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 19
• Pages of publication: 3311
• a: 7.389 ± 0.003 Å
• b: 8.698 ± 0.003 Å
• c: 12.87 ± 0.005 Å
• α: 70.95 ± 0.005°
• β: 73.447 ± 0.004°
• γ: 74.305 ± 0.004°
• Cell volume: 734.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0675
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No