Information card for entry 2019012

Structure parameters

• Chemical name: 2,5,8,11-Tetrakis(5-hexylthiophen-2-yl)tetrathieno[2,3-<i>a</i>:3',2'-<i>c</i>:2'',3''-<i>f</i>:3''',2'''-<i>h</i>]naphthalene
• Formula: C58 H64 S8
• Calculated formula: C58.048 H64 S8
• SMILES: CCCCCCc1ccc(s1)c1sc2c(c1)c1cc(sc1c1c2c2sc(cc2c2c1sc(c2)c1ccc(s1)CCCCCC)c1ccc(s1)CCCCCC)c1ccc(s1)CCCCCC
• Title of publication: Synthesis and photophysical properties of 2,5,8,11-tetrakis(5-hexylthiophen-2-yl)tetrathieno[2,3-<i>a</i>:3',2'-<i>c</i>:2'',3''-<i>f</i>:3''',2'''-<i>h</i>]naphthalene
• Authors of publication: Gao, Libin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: 634 - 637
• a: 16.735 ± 0.004 Å
• b: 6.4066 ± 0.0017 Å
• c: 24.197 ± 0.006 Å
• α: 90 ± 0.001°
• β: 93.0512 ± 0.0011°
• γ: 90 ± 0.001°
• Cell volume: 2590.6 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• 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: 0.098
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.1838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No