Information card for entry 1545334

Structure parameters

• Formula: C30 H22 S2
• Calculated formula: C30 H22 S2
• SMILES: S(C)c1c(c2c3c4c5c(ccc4ccc3)cccc5c2c2c(SC)cccc2)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: 9.0815 ± 0.0007 Å
• b: 9.8004 ± 0.0007 Å
• c: 25.2369 ± 0.0018 Å
• α: 90°
• β: 93.118 ± 0.001°
• γ: 90°
• Cell volume: 2242.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No