Information card for entry 4022484

Structure parameters

• Chemical name: 5,5''-Bis(n-hexyl)-2,2':5,2''-ter(3,4-ethylenedioxythiophene
• Formula: C30 H38 O6 S3
• Calculated formula: C30 H38 O6 S3
• SMILES: s1c(c2OCCOc2c1c1sc(c2sc(c3OCCOc23)CCCCCC)c2OCCOc12)CCCCCC
• Title of publication: Stable and Soluble Oligo(3,4-ethylenedioxythiophene)s End-Capped with Alkyl Chains
• Authors of publication: Mathieu Turbiez; Pierre Frère; Jean Roncali
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 5357 - 5360
• a: 4.92 ± 0.01 Å
• b: 37.11 ± 0.05 Å
• c: 8.36 ± 0.01 Å
• α: 93.27 ± 0.01°
• β: 104.64 ± 0.01°
• γ: 89.43 ± 0.01°
• Cell volume: 1474 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1008
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No