Information card for entry 4126302

Structure parameters

• Formula: C40 H24 F6 O6
• Calculated formula: C40 H24 F6 O6
• SMILES: c1(c(cc(cc1F)F)F)COC(=O)c1c(C#Cc2ccc(cc2)OC)cc(C(=O)OCc2c(cc(cc2F)F)F)c(C#Cc2ccc(cc2)OC)c1
• 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: 7.6773 ± 0.0006 Å
• b: 9.1349 ± 0.0007 Å
• c: 12.3066 ± 0.001 Å
• α: 105.718 ± 0.002°
• β: 91.546 ± 0.002°
• γ: 99.403 ± 0.002°
• Cell volume: 817.33 ± 0.11 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No