Information card for entry 1549784

Structure parameters

• Formula: C59.5 H22 Cl7 F20 N5 S3
• Calculated formula: C59.5 H22 Cl7 F20 N5 S3
• SMILES: ClCCl.ClCCl.ClCCl.ClCCl.s1c2c3[nH]c(cc3)C(=c3nc(cc3)C(=c3[nH]c(cc3)=C(c3[nH]c(cc3)C(=c3nc(c4scc5c(c1)c2sc45)cc3)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Reversible π-system switching of thiophene-fused thiahexaphyrins by solvent and oxidation/reduction.
• Authors of publication: Higashino, Tomohiro; Kumagai, Atsushi; Sakaki, Shigeyoshi; Imahori, Hiroshi
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 38
• Pages of publication: 7528 - 7539
• a: 13.89 ± 0.002 Å
• b: 14.796 ± 0.002 Å
• c: 16.218 ± 0.002 Å
• α: 96.6694 ± 0.0014°
• β: 96.2744 ± 0.0014°
• γ: 112.822 ± 0.0016°
• Cell volume: 3007.7 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1754
• Weighted residual factors for all reflections included in the refinement: 0.1921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No