Information card for entry 1514198

Structure parameters

• Formula: C27 H24 Cl2 N4
• Calculated formula: C27 H24 Cl2 N4
• SMILES: c1([nH]c(c(c1)C)c1nc(cc1Cl)=C(c1[nH]c(c(Cl)c1)c1[nH]c(cc1C)C)c1ccccc1)C
• 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: 26.511 ± 0.002 Å
• b: 27.724 ± 0.002 Å
• c: 7.4876 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5503.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No