Information card for entry 1501993

Structure parameters

• Formula: C50 H35 N
• Calculated formula: C50 H35 N
• SMILES: Cc1cccc(c1)C#Cc1c(C#Cc2cccc(c2)C)c(C#Cc2cccc(c2)C)nc(c1C#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: 12.0408 ± 0.0008 Å
• b: 11.9207 ± 0.001 Å
• c: 25.282 ± 0.002 Å
• α: 90°
• β: 96.518 ± 0.002°
• γ: 90°
• Cell volume: 3605.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.161
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No