Information card for entry 7123964

Structure parameters

• Chemical name: 5,20-diaza[28]hexaphyrin
• Formula: C53.3 H37.91 Cl2.7 N8
• Calculated formula: C53.304 H37.912 Cl2.696 N8
• Title of publication: 5,20-Diheterohexaphyrins: metal-template-free synthesis and aromaticity switching
• Authors of publication: Umetani, Masataka; Kim, Jinseok; Tanaka, Takayuki; Kim, Dongho; Osuka, Atsuhiro
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 9.818 ± 0.002 Å
• b: 8.0037 ± 0.0016 Å
• c: 28.018 ± 0.006 Å
• α: 90°
• β: 92.757 ± 0.004°
• γ: 90°
• Cell volume: 2199.1 ± 0.8 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• 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: 0.1061
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1859
• Weighted residual factors for all reflections included in the refinement: 0.218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No