Information card for entry 4126306

Structure parameters

• Formula: C38 H14 F10 N2 O8
• Calculated formula: C38 H14 F10 N2 O8
• SMILES: C(#Cc1ccc(N(=O)=O)cc1)c1cc(C(=O)OCc2c(c(c(F)c(c2F)F)F)F)c(C#Cc2ccc(N(=O)=O)cc2)cc1C(=O)OCc1c(c(c(c(c1F)F)F)F)F
• 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: 16.1026 ± 0.0017 Å
• b: 5.6463 ± 0.0007 Å
• c: 17.9272 ± 0.0017 Å
• α: 90°
• β: 102.455 ± 0.008°
• γ: 90°
• Cell volume: 1591.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No