Information card for entry 7201448

Structure parameters

• Formula: C58 H70 S4
• Calculated formula: C58 H70 S4
• SMILES: c1(ccc(c2ccc(s2)CCCCCCCCCCCC)s1)/C=C/c1c2c(c(/C=C/c3ccc(c4ccc(s4)CCCCCCCCCCCC)s3)c3c1cccc3)cccc2
• Title of publication: π-Conjugated oligothiophene‒anthracene co-oligomers: synthesis, physical properties, and self-assembly
• Authors of publication: Luo, Jing; Qu, Hemi; Yin, Jun; Zhang, Xiaojie; Huang, Kuo-Wei; Chi, Chunyan
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2009
• Journal volume: 19
• Journal issue: 43
• Pages of publication: 8202
• a: 5.5798 ± 0.0003 Å
• b: 7.4484 ± 0.0004 Å
• c: 58.222 ± 0.003 Å
• α: 90°
• β: 92.516 ± 0.001°
• γ: 90°
• Cell volume: 2417.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.066
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No