Information card for entry 4000715

Structure parameters

• Formula: C6 H2 Br2 S2
• Calculated formula: C6 H2 Br2 S2
• SMILES: Brc1sc(c2c1scc2)Br
• Title of publication: Tuning the Band Gap of Low-Band-Gap Polyselenophenes and Polythiophenes: The Effect of the Heteroatom†
• Authors of publication: Patra, Asit; Wijsboom, Yair H.; Leitus, Gregory; Bendikov, Michael
• Journal of publication: Chemistry of Materials
• Year of publication: 2011
• Journal volume: 23
• Journal issue: 3
• Pages of publication: 896
• a: 15.915 ± 0.003 Å
• b: 3.923 ± 0.0008 Å
• c: 25.855 ± 0.005 Å
• α: 90°
• β: 94.5 ± 0.03°
• γ: 90°
• Cell volume: 1609.3 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0431
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No