Information card for entry 7233666

Structure parameters

• Common name: 2,6-bis-(2-n-heptylthien-5-yl)dithieno[3,2-b:2',3'-d]thiophene
• Formula: C30 H36 S5
• Calculated formula: C30 H36 S5
• SMILES: s1c(CCCCCCC)ccc1c1sc2c(sc3c2sc(c3)c2sc(cc2)CCCCCCC)c1
• Title of publication: Bis(5-alkylthiophen-2-yl)arene liquid crystals as molecular semiconductors
• Authors of publication: Yulia A. Getmanenko; Shin-Woong Kang; Naresh Shakya; Chandra Pokhrel; Scott D. Bunge; Satyendra Kumar; Brett D. Ellman; Robert J. Twieg
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2014
• Journal volume: 2
• Pages of publication: 2600 - 2611
• a: 14.3219 ± 0.0008 Å
• b: 5.5128 ± 0.0003 Å
• c: 35.1522 ± 0.0019 Å
• α: 90°
• β: 91.371 ± 0.003°
• γ: 90°
• Cell volume: 2774.6 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 3
• 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: 0.044
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No