Information card for entry 7123967

Structure parameters

• Chemical name: 5,20-diaza[26]hexaphyrin
• Formula: C33 H31 Cl2 N4
• Calculated formula: C33 H31 Cl2 N4
• 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: 13.2366 ± 0.0003 Å
• b: 13.574 ± 0.0003 Å
• c: 16.9125 ± 0.0005 Å
• α: 90°
• β: 108.153 ± 0.003°
• γ: 90°
• Cell volume: 2887.49 ± 0.13 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No