Information card for entry 7234651

Structure parameters

• Common name: 1,3,6,8-Tetramethylthiopyrene
• Chemical name: Pyrene, 1,3,6,8-tetrakis(methylthio)-
• Formula: C44 H34 S4
• Calculated formula: C44 H34 S4
• Title of publication: Tetraaryl pyrenes: photophysical properties, computational studies, crystal structures, and application in OLEDs
• Authors of publication: Tarek H. El-Assaad; Manuel Auer; Raul Castaneda; Kassem M. Hallal; Fadi M. Jradi; Lorenzo Mosca; Rony S. Khnayzer; Digambara Patra; Tatiana V. Timofeeva; Jean-Luc Bredas; Emil J. W. List-Kratochvil; Brigitte Wex; Bilal R. Kaafarani
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2016
• Journal volume: 4
• Pages of publication: 3041 - 3058
• a: 16.4099 ± 0.0017 Å
• b: 6.9907 ± 0.0007 Å
• c: 16.3466 ± 0.0017 Å
• α: 90°
• β: 114.88 ± 0.001°
• γ: 90°
• Cell volume: 1701.2 ± 0.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 3
• 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: 0.1097
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No