Information card for entry 1545335

Structure parameters

• Formula: C28 H14 S2
• Calculated formula: C28 H14 S2
• SMILES: S1c2c(c3c4c5c(ccc14)ccc1c5c4c3c3c(Sc4cc1)cccc3)cccc2
• Title of publication: Synthesis, Structures, and Optoelectronic Properties of Pyrene-Fused Thioxanthenes.
• Authors of publication: Zhang, Shiqian; Liu, Zhiqiang; Fang, Qi
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 6
• Pages of publication: 1382 - 1385
• a: 12.0014 ± 0.0002 Å
• b: 14.5055 ± 0.0002 Å
• c: 12.1322 ± 0.0002 Å
• α: 90°
• β: 114.591 ± 0.001°
• γ: 90°
• Cell volume: 1920.49 ± 0.05 ų
• Cell temperature: 295.65 ± 0.02 K
• Ambient diffraction temperature: 295.65 ± 0.02 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No