Information card for entry 1514772

Structure parameters

• Formula: C40 H28 N4 S2
• Calculated formula: C40 H28 N4 S2
• SMILES: c1ccc(cc1)N(c1ccccc1)c1ccc(cc1)c1nc2c(s1)nc(s2)c1ccc(cc1)N(c1ccccc1)c1ccccc1
• Title of publication: Multicolor fluorescence and electroluminescence of an ICT-type organic solid tuned by modulating the accepting nature of the central core
• Authors of publication: Wang, Kai; Huang, Shuo; Zhang, Yu; Zhao, Shanshan; Zhang, Hongyu; Wang, Yue
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 3288
• a: 9.6569 ± 0.0019 Å
• b: 10.14 ± 0.002 Å
• c: 18.898 ± 0.005 Å
• α: 90°
• β: 118.42 ± 0.02°
• γ: 90°
• Cell volume: 1627.5 ± 0.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0597
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No