Information card for entry 4134257

Structure parameters

• Formula: C27 H21 N3 O3 S2
• Calculated formula: C27 H21 N3 O3 S2
• SMILES: S(c1ccc(cc1)c1ocnc1c1ccc(cc1)c1c(N(=O)=O)c[nH]c1c1ccc(SC)cc1)C
• Title of publication: Charge Transport in Sequence-Defined Conjugated Oligomers.
• Authors of publication: Yu, Hao; Li, Songsong; Schwieter, Kenneth E.; Liu, Yun; Sun, Boran; Moore, Jeffrey S.; Schroeder, Charles M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 8.8776 ± 0.0002 Å
• b: 19.7436 ± 0.0004 Å
• c: 13.4135 ± 0.0003 Å
• α: 90°
• β: 101.693 ± 0.0006°
• γ: 90°
• Cell volume: 2302.27 ± 0.09 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No