Information card for entry 4036265

Structure parameters

• Formula: C36 H24 Cl4 F10 N4 O6 S2
• Calculated formula: C36 H24 Cl4 F10 N4 O6 S2
• 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: 14.108 ± 0.003 Å
• b: 24.897 ± 0.005 Å
• c: 15.092 ± 0.003 Å
• α: 90°
• β: 114.461 ± 0.003°
• γ: 90°
• Cell volume: 4825.2 ± 1.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• 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: 0.113
• Residual factor for significantly intense reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.2547
• Weighted residual factors for all reflections included in the refinement: 0.2699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No