Information card for entry 7101244

Structure parameters

• Formula: C30 H38 S12
• Calculated formula: C30 H38 S12
• SMILES: c1c2c(cc3c1SC(S3)=C1SC(=C(S1)SCCCC)SCCCC)SC(S2)=C1SC(=C(S1)SCCCC)SCCCC
• Title of publication: A facile synthesis of linear benzene-fused bis(tetrathiafulvalene) compounds and their application for organic field-effect transistors
• Authors of publication: Gao, Xike; Wu, Weiping; Liu, Yunqi; Qiu, Wenfeng; Sun, Xiaobo; Yu, Gui; Zhu, Daoben
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2006
• Journal issue: 26
• Pages of publication: 2750 - 2752
• a: 5.363 ± 0.0017 Å
• b: 8.92 ± 0.003 Å
• c: 19.406 ± 0.006 Å
• α: 78.674 ± 0.005°
• β: 86.6 ± 0.006°
• γ: 85.002 ± 0.005°
• Cell volume: 905.9 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No