Information card for entry 4110439

Structure parameters

• Chemical name: 9,10-bis(4-pyridylethynyl)anthracene
• Formula: C28 H16 N2
• Calculated formula: C28 H16 N2
• SMILES: c1cc(C#Cc2c3ccccc3c(c3c2cccc3)C#Cc2ccncc2)ccn1
• Title of publication: Enforced Face-to-Face Stacking of Organic Semiconductor Building Blocks within Hydrogen-Bonded Molecular Cocrystals
• Authors of publication: Anatoliy N. Sokolov; Tomislav Friščić; Leonard R. MacGillivray
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 2806 - 2807
• a: 11.0531 ± 0.0011 Å
• b: 23.965 ± 0.002 Å
• c: 7.2633 ± 0.0007 Å
• α: 90°
• β: 97.055 ± 0.005°
• γ: 90°
• Cell volume: 1909.4 ± 0.3 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No