Information card for entry 1501994

Structure parameters

• Formula: C60 H42
• Calculated formula: C60 H42
• SMILES: Cc1cccc(c1)C#Cc1c(C#Cc2cccc(c2)C)c(C#Cc2cccc(c2)C)c(c(c1C#Cc1cccc(c1)C)C#Cc1cccc(c1)C)C#Cc1cccc(c1)C
• Title of publication: Multiple sonogashira reactions of polychlorinated molecules. Synthesis and photophysical properties of the first pentaalkynylpyridines.
• Authors of publication: Ehlers, Peter; Neubauer, Antje; Lochbrunner, Stefan; Villinger, Alexander; Langer, Peter
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 1618 - 1621
• a: 18.6752 ± 0.0012 Å
• b: 18.6752 ± 0.0012 Å
• c: 10.6107 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3204.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No