Information card for entry 1545331

Structure parameters

• Formula: C28 H14 S2
• Calculated formula: C28 H14 S2
• SMILES: S1c2c3c4c5c(ccc6Sc7ccccc7c(c56)c3c3c1cccc3)ccc4cc2
• 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: 8.7367 ± 0.0014 Å
• b: 10.0971 ± 0.0016 Å
• c: 11.6822 ± 0.0019 Å
• α: 106.933 ± 0.002°
• β: 90.765 ± 0.002°
• γ: 108.096 ± 0.002°
• Cell volume: 931 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.1091
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No