Information card for entry 2235428

Structure parameters

• Chemical name: 2,2'-[2,5-Bis(hexyloxy)-1,4-phenylene]dithiophene
• Formula: C26 H34 O2 S2
• Calculated formula: C26 H34 O2 S2
• SMILES: CCCCCCOc1cc(c2cccs2)c(cc1c1cccs1)OCCCCCC
• Title of publication: 2,2'-[2,5-Bis(hexyloxy)-1,4-phenylene]dithiophene
• Authors of publication: Teh, Chin Hoong; Mat Salleh, Muhammad; Mohamed Tahir, Mohamed Ibrahim; Daik, Rusli; Kassim, Mohammad B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o1976
• a: 12.2996 ± 0.0003 Å
• b: 5.4298 ± 0.0001 Å
• c: 17.6872 ± 0.0004 Å
• α: 90°
• β: 103.982 ± 0.002°
• γ: 90°
• Cell volume: 1146.23 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes