Information card for entry 4503640

Structure parameters

• Formula: C21 H16 N2 S
• Calculated formula: C21 H16 N2 S
• SMILES: s1c(C(=C\c2cc3c4c(n(c3cc2)CC)cccc4)\C#N)ccc1
• Title of publication: Aggregation Dependent S1 and S2 Dual Emissions of Thiophene−Acrylonitrile−Carbazole Oligomer
• Authors of publication: Zhang, Xuanjun; Loh, Kian Ping; Sullivan, Michael B.; Chen, Zhi-Kuan; Liu, Minghui
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 2543
• a: 5.1386 ± 0.0009 Å
• b: 16.668 ± 0.003 Å
• c: 19.676 ± 0.003 Å
• α: 90°
• β: 91.534 ± 0.004°
• γ: 90°
• Cell volume: 1684.6 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.1008
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No