Information card for entry 1514196

Structure parameters

• Formula: C23 H15 B Cl2 F2 N4
• Calculated formula: C23 H15 B Cl2 F2 N4
• SMILES: [B]1(F)(F)[n]2c(c3[nH]ccc3)c(Cl)cc2=C(c2n1c(c(Cl)c2)c1[nH]ccc1)c1ccccc1
• 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: 10.4601 ± 0.0008 Å
• b: 21.5168 ± 0.0017 Å
• c: 9.1282 ± 0.0007 Å
• α: 90°
• β: 91.501 ± 0.001°
• γ: 90°
• Cell volume: 2053.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No