Information card for entry 1505160

Structure parameters

• Chemical name: HS-TDA-HS
• Formula: C22 H30 N2 S Se2
• Calculated formula: C22 H30 N2 S Se2
• SMILES: c1(c2cc(c[se]2)CCCCCC)nnc(c2cc(c[se]2)CCCCCC)s1
• Title of publication: Structural and Electronic Effects of 1,3,4-Thiadiazole Units Incorporated into Polythiophene Chains
• Authors of publication: Pang, Hao; Skabara, Peter J.; Crouch, David J.; Duffy, Warren; Heeney, Martin; McCulloch, Iain; Coles, Simon J.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Macromolecules
• Year of publication: 2007
• Journal volume: 40
• Journal issue: 18
• Pages of publication: 6585
• a: 38.796 ± 0.003 Å
• b: 12.1462 ± 0.0005 Å
• c: 9.6432 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4544.1 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No