Information card for entry 7129994

Structure parameters

• Formula: C76 H64 B F24 N4 S Zn
• Calculated formula: C76 H64 B F24 N4 S Zn
• Title of publication: 5-Thiaporphyrinium cation: effect of sulphur incorporation on excited state dynamics
• Authors of publication: Takiguchi, Asahi; Inai, Naoto; Kang, Seongsoo; Hagai, Masaya; Lee, Seokwon; Yanai, Takeshi; Kim, Dongho; Shinokubo, Hiroshi
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 15.2381 ± 0.0002 Å
• b: 15.9224 ± 0.0003 Å
• c: 16.4963 ± 0.0003 Å
• α: 80.935 ± 0.001°
• β: 63.946 ± 0.002°
• γ: 89.904 ± 0.001°
• Cell volume: 3540.51 ± 0.12 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No