Information card for entry 4036268

Structure parameters

• Formula: C68 H32 Cl8 F20 N8
• Calculated formula: C68 H32 Cl8 F20 N8
• SMILES: c12[nH]c(cc2)C(c2c(F)c(F)c(F)c(F)c2F)=c2nc(cc2)C(=c2ccc(=C(c3ccc([nH]3)C(=c3nc(cc3)C(=c3ccc(=C1c1ncccc1)[nH]3)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1ncccc1)[nH]2)c1c(F)c(F)c(F)c(F)c1F.C(Cl)Cl.ClCCl.C(Cl)Cl.C(Cl)Cl
• Title of publication: 5,20-Di(pyridin-2-yl)-[28]hexaphyrin(1.1.1.1.1.1): A Stable Hückel Antiaromatic Hexaphyrin Stabilized by Intramolecular Hydrogen Bonding and Protonation-Induced Conformational Twist To Gain Möbius Aromaticity.
• Authors of publication: Naoda, Koji; Mori, Hirotaka; Oh, Juwon; Park, Kyu Hyung; Kim, Dongho; Osuka, Atsuhiro
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 23
• Pages of publication: 11726 - 11733
• a: 7.5903 ± 0.0018 Å
• b: 14.35 ± 0.0016 Å
• c: 16.671 ± 0.005 Å
• α: 66.46 ± 0.02°
• β: 86.21 ± 0.03°
• γ: 80.53 ± 0.02°
• Cell volume: 1642 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.2066
• Weighted residual factors for all reflections included in the refinement: 0.2122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No