Information card for entry 1505457

Structure parameters

• Common name: TIPSAntHT
• Chemical name: 2,6-bis(5'-hexyl-thiophene-2'-yl)-9,10-bis(triisopropylsilylethynyl)anthracene
• Formula: C56 H78 S2 Si2
• Calculated formula: C56 H78 S2 Si2
• SMILES: s1c(c2cc3c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4c(c(c3cc2)C#C[Si](C(C)C)(C(C)C)C(C)C)cc(cc4)c2sc(cc2)CCCCCC)ccc1CCCCCC
• Title of publication: Soluble and easily crystallized anthracene derivatives: precursors of solution-processable semiconducting molecules.
• Authors of publication: Park, Jong-Hwa; Chung, Dae Sung; Park, Jong-Won; Ahn, Taek; Kong, Hoyoul; Jung, Young Kwan; Lee, Jonghee; Yi, Mi Hye; Park, Chan Eon; Kwon, Soon-Ki; Shim, Hong-Ku
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 13
• Pages of publication: 2573 - 2576
• a: 8.1759 ± 0.0001 Å
• b: 11.752 ± 0.0002 Å
• c: 14.6138 ± 0.0003 Å
• α: 101.743 ± 0.001°
• β: 90.778 ± 0.001°
• γ: 101.284 ± 0.001°
• Cell volume: 1346.09 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1653
• Residual factor for significantly intense reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.2938
• Weighted residual factors for all reflections included in the refinement: 0.3542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No