Information card for entry 7056252

Structure parameters

• Formula: C56 H60 B2 F4 N4 O2 S2
• Calculated formula: C56 H60 B2 F4 N4 O2 S2
• SMILES: [B]1(F)([n]2c(C)ccc2=C(c2ccc(C)n12)c1sc(cc1)C#Cc1c(OC[C@@H](CC)CCCC)cc(C#Cc2sc(C3=c4ccc(C)[n]4[B](F)(F)n4c3ccc4C)cc2)c(OC[C@H](CC)CCCC)c1)F
• Title of publication: A New Rod-Shaped BODIPY-Acetylene Molecule for Solution-Processed Semiconducting Microribbons in N-Channel Organic Field-Effect Transistors
• Authors of publication: Ozdemir, Mehmet; Choi, Donghee; Zorlu, Yunus; Cosut, Bunyemin; Kim, Hyungsug; Kim, Choongik; Usta, Hakan
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 14
• Pages of publication: 6232 - 6240
• a: 10.1366 ± 0.0012 Å
• b: 10.928 ± 0.0012 Å
• c: 12.6758 ± 0.0014 Å
• α: 66.265 ± 0.007°
• β: 87.951 ± 0.007°
• γ: 81.738 ± 0.007°
• Cell volume: 1271.6 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.16
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for all reflections: 0.2739
• Weighted residual factors for significantly intense reflections: 0.2139
• Weighted residual factors for all reflections included in the refinement: 0.2344
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9462
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No