Information card for entry 1503300

Structure parameters

• Chemical name: 5,5'-Bis{2-{2-[bis(perfluorophenyl)boryl]-3,4,5,6-tetrafluorophenyl}thiazol-5-yl}-2,2'-bithiophene
• Formula: C50 H6 B2 F28 N2 S4
• Calculated formula: C50 H6 B2 F28 N2 S4
• SMILES: s1c(c2sc(cc2)c2sc3[n](c2)[B](c2c3c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)ccc1c1sc2[n](c1)[B](c1c2c(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: Electronic tuning of thiazolyl-capped π-conjugated compounds via a coordination/cyclization protocol with B(C6F5)3.
• Authors of publication: Job, Andre; Wakamiya, Atsushi; Kehr, Gerald; Erker, Gerhard; Yamaguchi, Shigehiro
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 23
• Pages of publication: 5470 - 5473
• a: 20.92 ± 0.06 Å
• b: 7.65 ± 0.02 Å
• c: 31.32 ± 0.09 Å
• α: 90°
• β: 106.74 ± 0.05°
• γ: 90°
• Cell volume: 4800 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1233
• Residual factor for significantly intense reflections: 0.1041
• Weighted residual factors for significantly intense reflections: 0.2903
• Weighted residual factors for all reflections included in the refinement: 0.319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No