Information card for entry 1553662

Structure parameters

• Chemical name: 3b
• Formula: C46 H38 N6 O4 S2
• Calculated formula: C46 H38 N6 O4 S2
• SMILES: C1(=O)c2c(C(=O)N1CCCCCCCC)c1c(c3c2c2cc(C#N)c4c(c2c2C(=O)N(C(=O)c32)CCCCCCCC)cc(C#N)s4)cc(C#N)c2c1cc(s2)C#N
• Title of publication: Dithieno[3,2-a:3′,2′-j][5,6,11,12]chrysene diimides and their molecular energy level regulation
• Authors of publication: Zhao, Xueqian; Ge, Congwu; Yang, Xiaodi; Gao, Xike
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 1
• Journal issue: 8
• Pages of publication: 1635
• a: 16.2355 ± 0.0011 Å
• b: 14.4863 ± 0.0009 Å
• c: 17.7924 ± 0.0011 Å
• α: 90°
• β: 106.064 ± 0.004°
• γ: 90°
• Cell volume: 4021.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1051
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1869
• Weighted residual factors for all reflections included in the refinement: 0.213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No