Information card for entry 4001319

Structure parameters

• Chemical name: 2-(5-bromothioph-2-yl)-2-(2-(5-bromothiophen-2-yl)- 1,3-dioxolan-2-yl)ethyl)-1,3-dioxolane
• Formula: C16 H16 Br2 O4 S2
• Calculated formula: C16 H16 Br2 O4 S2
• SMILES: Brc1ccc(s1)C1(CCC2(OCCO2)c2ccc(s2)Br)OCCO1
• Title of publication: Synthesis and Self-Organization of α,ω-Substituted Oligothiophenes with Long, Branched Alkyl Substituents
• Authors of publication: Ellinger, Stefan; Ziener, Ulrich; Thewalt, Ulf; Landfester, Katharina; Möller, Martin
• Journal of publication: Chemistry of Materials
• Year of publication: 2007
• Journal volume: 19
• Journal issue: 5
• Pages of publication: 1070
• a: 19.403 ± 0.003 Å
• b: 5.8078 ± 0.0005 Å
• c: 17.032 ± 0.002 Å
• α: 90°
• β: 113.424 ± 0.015°
• γ: 90°
• Cell volume: 1761.1 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0579
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No