Information card for entry 4134258

Structure parameters

• Formula: C27 H21 N3 O3 S2
• Calculated formula: C27 H21 N3 O3 S2
• SMILES: S(c1ccc(cc1)c1ncoc1c1ccc(cc1)c1[nH]cc(N(=O)=O)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: 6.6052 ± 0.0002 Å
• b: 26.8681 ± 0.0008 Å
• c: 13.2804 ± 0.0004 Å
• α: 90°
• β: 91.3013 ± 0.0009°
• γ: 90°
• Cell volume: 2356.25 ± 0.12 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: 0.0624
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No