Information card for entry 7123966

Structure parameters

• Chemical name: 5,20-dithiahexaphyrin
• Formula: C33 H30 Cl3 N3 S
• Calculated formula: C33 H30 Cl3 N3 S
• 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: 13.8418 ± 0.0003 Å
• b: 16.1286 ± 0.0002 Å
• c: 14.8743 ± 0.0003 Å
• α: 90°
• β: 115.395 ± 0.002°
• γ: 90°
• Cell volume: 2999.8 ± 0.11 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No