Information card for entry 1508298

Structure parameters

• Formula: C24 H24 Br2 O7 S2
• Calculated formula: C24 H24 Br2 O7 S2
• SMILES: Brc1sc(c(c1)C1OCCO1)/C=C1\CC(OC)(OC)CC(=C\c2sc(Br)cc2C2OCCO2)/C1=O
• Title of publication: Isomerically pure syn-anthradithiophenes: synthesis, properties, and FET performance.
• Authors of publication: Lehnherr, Dan; Waterloo, Andreas R.; Goetz, Katelyn P.; Payne, Marcia M.; Hampel, Frank; Anthony, John E.; Jurchescu, Oana D.; Tykwinski, Rik R.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 3660 - 3663
• a: 9.1549 ± 0.0003 Å
• b: 10.2793 ± 0.0003 Å
• c: 14.5581 ± 0.0004 Å
• α: 79.6984 ± 0.0003°
• β: 77.6664 ± 0.0003°
• γ: 69.1243 ± 0.0003°
• Cell volume: 1242.59 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No