Information card for entry 1513505

Structure parameters

• Formula: C54.5 H42.5 Cl1.5 N6 O3
• Calculated formula: C54.5 H42.5 Cl1.5 N6 O3
• Title of publication: Alternating 2,6-/3,5-Substituted Pyridine-Acetylene Macrocycles: π-Stacking Self-Assemblies Enhanced by Intermolecular Dipole-Dipole Interaction.
• Authors of publication: Abe, Hajime; Ohtani, Kohei; Suzuki, Daiki; Chida, Yusuke; Shimada, Yuta; Matsumoto, Shinya; Inouye, Masahiko
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 828 - 831
• a: 21.1359 ± 0.0007 Å
• b: 21.1359 ± 0.0007 Å
• c: 40.1543 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 15534.7 ± 1 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No