Information card for entry 4000716

Structure parameters

• Formula: C6 H2 Br2 S Se
• Calculated formula: C6 H2 Br2 S Se
• SMILES: Brc1sc(c2c1[se]cc2)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: 3.9748 ± 0.0008 Å
• b: 14.965 ± 0.003 Å
• c: 15.68 ± 0.003 Å
• α: 117.59 ± 0.03°
• β: 90.78 ± 0.03°
• γ: 93.57 ± 0.03°
• Cell volume: 824.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0416
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No