Information card for entry 7234577

Structure parameters

• Formula: C44 H26 S2
• Calculated formula: C44 H26 S2
• SMILES: C12(c3ccccc3c3cc4c5ccccc5C5(c4cc13)c1ccccc1Sc1ccccc51)c1ccccc1Sc1ccccc21
• Title of publication: Thioxanthene and dioxothioxanthene dihydroindeno[2,1-b]fluorenes: synthesis, properties and applications in green and sky blue phosphorescent OLEDs
• Authors of publication: Maxime Romain; Cassandre Quinton; Denis Tondelier; Bernard Geffroy; Olivier Jeannin; Joelle Rault-Berthelot; Cyril Poriel
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2016
• Journal volume: 4
• Pages of publication: 1692 - 1703
• a: 10.4125 ± 0.0002 Å
• b: 12.731 ± 0.0003 Å
• c: 12.7806 ± 0.0003 Å
• α: 79.093 ± 0.001°
• β: 72.634 ± 0.001°
• γ: 73.834 ± 0.001°
• Cell volume: 1542.61 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No