Information card for entry 1545332

Structure parameters

• Formula: C29 H18 S2
• Calculated formula: C29 H18 S2
• SMILES: S(C)c1c(c2c3c4c(ccc3)ccc3c4c4c2c2ccccc2Sc4cc3)cccc1
• 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: 11.4244 ± 0.0008 Å
• b: 12.1615 ± 0.0008 Å
• c: 15.7616 ± 0.0011 Å
• α: 90°
• β: 106.018 ± 0.001°
• γ: 90°
• Cell volume: 2104.9 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 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: 0.0928
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No