Information card for entry 4126303

Structure parameters

• Formula: C40 H18 F6 N2 O4
• Calculated formula: C40 H18 F6 N2 O4
• SMILES: c1c(ccc(C#N)c1)C#Cc1cc(C(=O)OCc2c(cc(F)cc2F)F)c(cc1C(=O)OCc1c(cc(F)cc1F)F)C#Cc1ccc(C#N)cc1
• 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: 4.8046 ± 0.0018 Å
• b: 22.141 ± 0.009 Å
• c: 14.748 ± 0.006 Å
• α: 90°
• β: 93.177 ± 0.008°
• γ: 90°
• Cell volume: 1566.5 ± 1.1 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: 0.2047
• Residual factor for significantly intense reflections: 0.1882
• Weighted residual factors for significantly intense reflections: 0.4651
• Weighted residual factors for all reflections included in the refinement: 0.4726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No