Information card for entry 4025261

Structure parameters

• Common name: 2,5-dibromo-3-β-styrylthiophene
• Formula: C12 H8 Br2 S
• Calculated formula: C12 H8 Br2 S
• SMILES: c1cc(/C=C/c2cc(Br)sc2Br)ccc1
• Title of publication: Synthesis and Supramolecular Organization of Regioregular Polythiophene Block Oligomers
• Authors of publication: Sébastien Clément; Franck Meyer; Julien De Winter; Olivier Coulembier; Christophe M. L. Vande Velde; Matthias Zeller; Pascal Gerbaux; Jean-Yves Balandier; Sergey Sergeyev; Roberto Lazzaroni; Yves Geerts; Philippe Dubois
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 1561 - 1568
• a: 3.9416 ± 0.0005 Å
• b: 14.6497 ± 0.0018 Å
• c: 9.9791 ± 0.0013 Å
• α: 90°
• β: 97.043 ± 0.002°
• γ: 90°
• Cell volume: 571.88 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No