Information card for entry 7154554

Structure parameters

• Chemical name: 2-((5,7-Bis(4'-propylbiphenyl-4-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-2-yl)methoxy)acetic acid
• Formula: C39 H38 O5 S
• Calculated formula: C39 H38 O5 S
• SMILES: s1c(c2ccc(c3ccc(cc3)CCC)cc2)c2OC(COCC(=O)O)COc2c1c1ccc(c2ccc(CCC)cc2)cc1
• Title of publication: Palladium-catalyzed direct C-H arylations of dioxythiophenes bearing reactive functional groups: a step-economical approach for functional π-conjugated oligoarenes.
• Authors of publication: Liu, Ching-Yuan; Chong, Hui; Lin, Hsing-An; Yamashita, Yoshiro; Zhang, Bin; Huang, Kuo-Wei; Hashizume, Daizuke; Yu, Hsiao-Hua
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 31
• Pages of publication: 8505 - 8511
• a: 10.864 ± 0.002 Å
• b: 10.911 ± 0.002 Å
• c: 30.296 ± 0.006 Å
• α: 86.07 ± 0.03°
• β: 88.87 ± 0.03°
• γ: 62.68 ± 0.03°
• Cell volume: 3182.8 ± 1.4 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: 0.1368
• Residual factor for significantly intense reflections: 0.1028
• Weighted residual factors for significantly intense reflections: 0.2286
• Weighted residual factors for all reflections included in the refinement: 0.2503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No