Information card for entry 2230087

Structure parameters

• Chemical name: Dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dioate
• Formula: C30 H38 O4 S2
• Calculated formula: C30 H38 O4 S2
• SMILES: CCCCCCc1ccc(s1)c1cc(C(=O)OC)c(cc1C(=O)OC)c1ccc(s1)CCCCCC
• Title of publication: Dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dioate
• Authors of publication: Song, Cheng-Li; Liu, Ke; Zhang, Ai-Jiang; Xu, Zhu-Guo; Zhang, Hao-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1059
• a: 15.617 ± 0.006 Å
• b: 8.083 ± 0.003 Å
• c: 11.585 ± 0.004 Å
• α: 90°
• β: 104.47 ± 0.004°
• γ: 90°
• Cell volume: 1416 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes