Information card for entry 4036266

Structure parameters

• Formula: C34 H12 Cl6 F10 N4 Pd
• Calculated formula: C34 H12 Cl6 F10 N4 Pd
• 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: 7.6644 ± 0.0011 Å
• b: 14.923 ± 0.0006 Å
• c: 16.6128 ± 0.0015 Å
• α: 68.279 ± 0.011°
• β: 87.205 ± 0.018°
• γ: 75.555 ± 0.017°
• Cell volume: 1707.4 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No