Information card for entry 7234891

Structure parameters

• Formula: C26 H26 Br2 O2 S2
• Calculated formula: C26 H26 Br2 O2 S2
• SMILES: BrCCCCCC(=O)c1c2sc3c(c2ccc1)sc1c3ccc(c1)C(=O)CCCCCBr
• Title of publication: The role of H-bonds in the solid state organization of [1]benzothieno[3,2-b][1]benzothiophene (BTBT) structures: bis(hydroxy-hexyl)-BTBT, as a functional derivative offering efficient air stable organic field effect transistors (OFETs)
• Authors of publication: Gilles H. Roche; Yu-Tang Tsai; Simon Clevers; Damien Thuau; Frederic Castet; Yves H. Geerts; Joel J. E. Moreau; Guillaume Wantz; Olivier J. Dautel
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2016
• Journal volume: 4
• Pages of publication: 6742 - 6749
• a: 19.0077 ± 0.0007 Å
• b: 15.6418 ± 0.0006 Å
• c: 8.2319 ± 0.0003 Å
• α: 90°
• β: 97.654 ± 0.004°
• γ: 90°
• Cell volume: 2425.66 ± 0.16 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 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: 0.1223
• Residual factor for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections: 0.1133
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9036
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No