Information card for entry 1543324

Structure parameters

• Formula: C36 H10 F10 S2
• Calculated formula: C36 H10 F10 S2
• SMILES: s1c2c3cc4c(c5sc6c(c5c4c4c(F)c(F)c(F)c(F)c4F)cccc6)cc3c(c2c2c1cccc2)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Indacenodibenzothiophenes: synthesis, optoelectronic properties and materials applications of molecules with strong antiaromatic character
• Authors of publication: Marshall, Jonathan L.; Uchida, Kazuyuki; Frederickson, Conerd K.; Schütt, Christian; Zeidell, Andrew M.; Goetz, Katelyn P.; Finn, Tristan W.; Jarolimek, Karol; Zakharov, Lev N.; Risko, Chad; Herges, Rainer; Jurchescu, Oana D.; Haley, Michael M.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 5547
• a: 9.5254 ± 0.0003 Å
• b: 12.2658 ± 0.0005 Å
• c: 24.0109 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2805.35 ± 0.17 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.048
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No