Information card for entry 1555790

Structure parameters

• Formula: C40 H18 F15 N5 O
• Calculated formula: C40 H18 F15 N5 O
• SMILES: Fc1c(F)c(F)c(F)c(F)c1c1c2n(c(cc2)=C(c2c(F)c(F)c(F)c(F)c2F)c2c[nH]cc2)c2nc(cc12)=C(c1[nH]ccc1)c1c(F)c(F)c(F)c(F)c1F.O=CN(C)C
• Title of publication: Tetra- and Octapyrroles Synthesized from Confusion and Fusion Approaches.
• Authors of publication: Kong, Jiahui; Zhang, Qiong; Savage, Mathew; Li, Minzhi; Li, Xin; Yang, Sihai; Liang, Xu; Zhu, Weihua; Ågren, Hans; Xie, Yongshu
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 5046 - 5049
• a: 16.2619 ± 0.0011 Å
• b: 30.2509 ± 0.0007 Å
• c: 10.0784 ± 0.0007 Å
• α: 90°
• β: 133.451 ± 0.011°
• γ: 90°
• Cell volume: 3599.3 ± 0.7 ų
• Cell temperature: 393 ± 2 K
• Ambient diffraction temperature: 393 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No