Information card for entry 1505162

Structure parameters

• Chemical name: DT-TDA-DT
• Formula: C30 H46 N2 S3
• Calculated formula: C30 H46 N2 S3
• SMILES: c1(c2c(ccs2)CCCCCCCCCC)nnc(c2c(ccs2)CCCCCCCCCC)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: 7.6833 ± 0.0002 Å
• b: 10.8879 ± 0.0012 Å
• c: 18.395 ± 0.005 Å
• α: 92.007 ± 0.018°
• β: 100.266 ± 0.01°
• γ: 105.411 ± 0.007°
• Cell volume: 1454.2 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1662
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No