Information card for entry 4512579

Structure parameters

• Chemical name: 2,7-dioctyloxy-[1]benzothieno[3,2,b]benzothiophene
• Formula: C30 H40 O2 S2
• Calculated formula: C30 H40 O2 S2
• SMILES: s1c2c(sc3c2ccc(OCCCCCCCC)c3)c2c1cc(OCCCCCCCC)cc2
• Title of publication: Substrate-Induced Phase of a [1]Benzothieno[3,2-b]benzothiophene Derivative and Phase Evolution by Aging and Solvent Vapor Annealing.
• Authors of publication: Jones, Andrew O. F.; Geerts, Yves H.; Karpinska, Jolanta; Kennedy, Alan R.; Resel, Roland; Röthel, Christian; Ruzié, Christian; Werzer, Oliver; Sferrazza, Michele
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2015
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 1868 - 1873
• a: 5.5225 ± 0.0004 Å
• b: 8.0712 ± 0.0004 Å
• c: 31.0578 ± 0.0015 Å
• α: 94.482 ± 0.004°
• β: 92.994 ± 0.005°
• γ: 105.696 ± 0.005°
• Cell volume: 1324.76 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0939
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No