Information card for entry 7123963

Structure parameters

• Chemical name: 5,20-dithiahexaphyrin
• Formula: C52 H34 N6 S2
• Calculated formula: C52 H34 N6 S2
• 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: 17.555 ± 0.007 Å
• b: 19.539 ± 0.007 Å
• c: 22.727 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7796 ± 5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1422
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.3486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No