Information card for entry 1502484

Structure parameters

• Formula: C60 H40 S
• Calculated formula: C60 H40 S
• SMILES: s1c2c(c(c(c3ccccc3)c(c2c2ccccc12)c1ccccc1)c1ccccc1)C=C1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Palladium-catalyzed regioselective C-S bond cleavage of thiophenes.
• Authors of publication: Huang, Huanan; Li, Jing; Lescop, Christophe; Duan, Zheng
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5252 - 5255
• a: 13.6531 ± 0.0009 Å
• b: 13.6881 ± 0.0008 Å
• c: 14.2989 ± 0.001 Å
• α: 82.661 ± 0.005°
• β: 66.722 ± 0.006°
• γ: 62.953 ± 0.006°
• Cell volume: 2181.8 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0626
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No