Information card for entry 1507811

Structure parameters

• Formula: C54 H62 Cl6 N4 O4 S2
• Calculated formula: C54 H62 Cl6 N4 O4 S2
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.S(c1c2C(=O)N(CCCCCCCC)C(=O)c3c2c2c(c1C#N)C(=O)N(C(=O)c2c(Sc1ccc(cc1)C(C)(C)C)c3C#N)CCCCCCCC)c1ccc(C(C)(C)C)cc1
• Title of publication: Stepwise cyanation of naphthalene diimide for n-channel field-effect transistors.
• Authors of publication: Chang, Jingjing; Ye, Qun; Huang, Kuo-Wei; Zhang, Jie; Chen, Zhi-Kuan; Wu, Jishan; Chi, Chunyan
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 2964 - 2967
• a: 5.884 ± 0.001 Å
• b: 14.26 ± 0.003 Å
• c: 17.526 ± 0.003 Å
• α: 70.967 ± 0.002°
• β: 82.158 ± 0.002°
• γ: 86.783 ± 0.002°
• Cell volume: 1377 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No