Information card for entry 4126299

Structure parameters

• Formula: C42 H20 F10 O8
• Calculated formula: C42 H20 F10 O8
• SMILES: c1(c(C#Cc2ccc(cc2)C(=O)OC)cc(c(c1)C#Cc1ccc(cc1)C(=O)OC)C(=O)OCc1c(c(c(c(c1F)F)F)F)F)C(=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: 15.0758 ± 0.0013 Å
• b: 7.8387 ± 0.0006 Å
• c: 15.6727 ± 0.0013 Å
• α: 90°
• β: 107.343 ± 0.002°
• γ: 90°
• Cell volume: 1767.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No