Information card for entry 7233516

Structure parameters

• Formula: C34 H20 Cl2 S4
• Calculated formula: C34 H20 Cl2 S4
• SMILES: Clc1ccc(C2=c3sc(=CC=c4sc(cc4)=C(c4sc(C=Cc5sc2cc5)cc4)c2ccc(Cl)cc2)cc3)cc1
• Title of publication: Substitution effects on the electrical tranporting properties of tetrathia[22]annulene[2,1,2,1]: experimental and theoretical investigations
• Authors of publication: Jing Zhang; Zhiying Ma; Qian Zhang; Tarunpreet Singh Virk; Hua Geng; Dong Wang; Wei Xu; Zhigang Shuai; Kamaljit Singh; Wenping Hu; Daoben Zhu
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2013
• Journal volume: 1
• Pages of publication: 5765 - 5771
• a: 11.102 ± 0.003 Å
• b: 11.949 ± 0.003 Å
• c: 12.195 ± 0.003 Å
• α: 108.95 ± 0.002°
• β: 112.42 ± 0.002°
• γ: 95.82 ± 0.002°
• Cell volume: 1366.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0525
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No