Information card for entry 4126305

Structure parameters

• Formula: C40 H18 F12 O4
• Calculated formula: C40 H18 F12 O4
• SMILES: FC(F)(F)c1ccc(cc1)C#Cc1cc(c(C#Cc2ccc(cc2)C(F)(F)F)cc1C(=O)OCc1c(F)cc(F)cc1F)C(=O)OCc1c(F)cc(F)cc1F
• Title of publication: Substituent Effects That Control Conjugated Oligomer Conformation through Non-covalent Interactions.
• Authors of publication: Sharber, Seth A.; Baral, Rom Nath; Frausto, Fanny; Haas, Terry E.; Müller, Peter; Thomas Iii, Samuel W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 14.7008 ± 0.0016 Å
• b: 7.6554 ± 0.0008 Å
• c: 58.176 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6547.2 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No