Information card for entry 1543122

Structure parameters

• Formula: C22 H17 Br2 F N2 O2
• Calculated formula: C22 H17 Br2 F N2 O2
• SMILES: Brc1ccc(c(c1)F)C1=C2C(C(=O)N1CC)=C(c1ccc(Br)cc1)N(C2=O)CC
• 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: 12.99 ± 0.003 Å
• b: 4.2334 ± 0.001 Å
• c: 17.997 ± 0.004 Å
• α: 90°
• β: 101.476 ± 0.002°
• γ: 90°
• Cell volume: 969.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No