Information card for entry 1549785

Structure parameters

• Formula: C65 H20.5 Cl1.5 F20 N5 S3
• Calculated formula: C65 H18 Cl1.5 F20 N5 S3
• SMILES: Clc1ccccc1.Clc1ccccc1.s1c2c3c4c1c(sc4)c1nc(cc1)=C(c1nc(cc1)=C(c1[nH]c(cc1)C(=c1nc(cc1)C(=c1nc(cc1)c2sc3)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: 13.765 ± 0.003 Å
• b: 17.271 ± 0.003 Å
• c: 24.19 ± 0.005 Å
• α: 94.738 ± 0.003°
• β: 102.606 ± 0.004°
• γ: 93.061 ± 0.005°
• Cell volume: 5577.9 ± 1.9 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: 0.1727
• Residual factor for significantly intense reflections: 0.1121
• Weighted residual factors for significantly intense reflections: 0.3026
• Weighted residual factors for all reflections included in the refinement: 0.3578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No