Information card for entry 4029945

Structure parameters

• Formula: C22 H30 O6 S2
• Calculated formula: C22 H30 O6 S2
• SMILES: c12c(OCCCCCC)c3C=CS(=O)(=O)c3c(c2C=CS1(=O)=O)OCCCCCC
• Title of publication: Synthesis and Electronic Properties of Oxidized Benzo[1,2-b:4,5-b']dithiophenes.
• Authors of publication: Pappenfus, Ted M.; Seidenkranz, Daniel T.; Lovander, Matthew D.; Beck, Travis L.; Karels, Brandon J.; Ogawa, Katsu; Janzen, Daron E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 19
• Pages of publication: 9408 - 9412
• a: 5.7152 ± 0.0009 Å
• b: 10.2166 ± 0.0016 Å
• c: 11.0264 ± 0.0017 Å
• α: 63.897 ± 0.005°
• β: 84.349 ± 0.006°
• γ: 77.26 ± 0.005°
• Cell volume: 563.93 ± 0.15 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 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 significantly intense reflections: 0.0362
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No