Information card for entry 1514197

Structure parameters

• Formula: C27 H23 B Cl2 F2 N4
• Calculated formula: C27 H23 B Cl2 F2 N4
• SMILES: CCc1c(C)[nH]c(c1C)c1c(Cl)cc2n1[B](F)(F)[n]1c(=C2c2ccccc2)cc(c1c1ccc[nH]1)Cl
• Title of publication: Straightforward Synthesis of Oligopyrroles through a Regioselective SNAr Reaction of Pyrroles and Halogenated Boron Dipyrrins.
• Authors of publication: Jiang, Ting; Zhang, Ping; Yu, Changjiang; Yin, Jian; Jiao, Lijuan; Dai, En; Wang, Jun; Wei, Yun; Mu, Xiaolong; Hao, Erhong
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 7
• Pages of publication: 1952 - 1955
• a: 27.109 ± 0.003 Å
• b: 5.0418 ± 0.0005 Å
• c: 37.898 ± 0.004 Å
• α: 90°
• β: 106.676 ± 0.001°
• γ: 90°
• Cell volume: 4962 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.1744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No