Information card for entry 4036264

Structure parameters

• Formula: C35.25 H18.25 Cl1.91 F10 N4 O0.39
• Calculated formula: C35.247 H18.247 Cl1.908 F10 N4 O0.389
• 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: 15.633 ± 0.004 Å
• b: 24.88 ± 0.006 Å
• c: 17.612 ± 0.005 Å
• α: 90°
• β: 103.172 ± 0.004°
• γ: 90°
• Cell volume: 6670 ± 3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.1324
• Residual factor for significantly intense reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.2767
• Weighted residual factors for all reflections included in the refinement: 0.3009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No