Information card for entry 7152175

Structure parameters

• Formula: C21 H14 Cl3 O P S4
• Calculated formula: C21 H14 Cl3 O P S4
• SMILES: ClC(Cl)Cl.s1cc(C)c2sc3c(P(=O)(c4c3sc3c4scc3C)c3ccccc3)c12
• Title of publication: Phosphole modified pentathienoacene: Synthesis, electronic properties and self-assembly.
• Authors of publication: Wan, Jun-Hua; Fang, Wei-Fen; Li, Yi-Bao; Xiao, Xu-Qiong; Zhang, Li-Hong; Xu, Zheng; Peng, Jia-Jian; Lai, Guo-Qiao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 1459 - 1466
• a: 20.6692 ± 0.0004 Å
• b: 7.93121 ± 0.00018 Å
• c: 29.3363 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4809.15 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No