Information card for entry 1545337

Structure parameters

• Formula: C22 H12 S
• Calculated formula: C22 H12 S
• SMILES: S1c2ccccc2c2c3c1ccc1c3c3c(cccc3c2)cc1
• 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: 8.32 ± 0.003 Å
• b: 3.9035 ± 0.0014 Å
• c: 21.515 ± 0.008 Å
• α: 90°
• β: 91.08 ± 0.005°
• γ: 90°
• Cell volume: 698.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No