Information card for entry 1502485

Structure parameters

• Formula: C60 H36 F4 S
• Calculated formula: C60 H36 F4 S
• SMILES: c12c(c(c(c(c1c1c(cc(cc1)F)s2)c1ccc(cc1)F)c1ccc(cc1)F)c1ccc(cc1)F)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: 11.179 ± 0.005 Å
• b: 12.528 ± 0.005 Å
• c: 17.631 ± 0.005 Å
• α: 83.243 ± 0.005°
• β: 85.577 ± 0.005°
• γ: 80.954 ± 0.005°
• Cell volume: 2417.3 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1675
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No