Information card for entry 1553639

Structure parameters

• Formula: C32 H38 N2 O2 S3
• Calculated formula: C32.4 H37.76 N2 O2 S2.908
• SMILES: c12C(=S)N(C(=O)c3c1c1c(c4ccsc34)C(=O)N(CCCCCCCC)C(=S)c1cc2)CCCCCCCC
• Title of publication: Selective thionation of naphtho[2,3-b]thiophene diimide: tuning of the optoelectronic properties and packing structure
• Authors of publication: Chen, Wangqiao; Nakano, Masahiro; Takimiya, Kazuo; Zhang, Qichun
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 704
• a: 20.477 ± 0.0009 Å
• b: 5.2589 ± 0.0002 Å
• c: 28.0402 ± 0.0012 Å
• α: 90°
• β: 101.007 ± 0.0019°
• γ: 90°
• Cell volume: 2964 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1155
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.2224
• Weighted residual factors for all reflections included in the refinement: 0.2399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.277
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No