Information card for entry 4127939

Structure parameters

• Formula: C48 H52 O4 S4
• Calculated formula: C48 H52 O4 S4
• SMILES: c1(sc(cc1)c1c(ccs1)CCCCCC)c1c2cc(C(=O)OC)c(c1)CCc1c(c3sc(cc3)c3sccc3CCCCCC)cc(c(c1)C(=O)OC)CC2
• Title of publication: Mechanical Stabilization of Helical Chirality in a Macrocyclic Oligothiophene.
• Authors of publication: Weiland, Kevin J.; Brandl, Thomas; Atz, Kenneth; Prescimone, Alessandro; Häussinger, Daniel; Šolomek, Tomáš; Mayor, Marcel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 5
• Pages of publication: 2104 - 2110
• a: 7.6438 ± 0.0006 Å
• b: 7.7858 ± 0.0006 Å
• c: 19.8762 ± 0.0016 Å
• α: 95.895 ± 0.003°
• β: 91.044 ± 0.003°
• γ: 117.92 ± 0.003°
• Cell volume: 1036.72 ± 0.14 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0775
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0297
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No