Information card for entry 7133263

Structure parameters

• Formula: C64 H64 N4
• Calculated formula: C50 H48 N4
• Title of publication: Synthesis of a novel twisted π-conjugated macrocycle <i>via</i> double Friedel-Crafts reaction and its physical properties.
• Authors of publication: Jiang, Zhiyan; Kuninobu, Yoichiro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 59
• Pages of publication: 7642 - 7645
• a: 12.6774 ± 0.0004 Å
• b: 23.2733 ± 0.0008 Å
• c: 17.2556 ± 0.0005 Å
• α: 90°
• β: 92.162 ± 0.003°
• γ: 90°
• Cell volume: 5087.6 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1909
• Weighted residual factors for all reflections included in the refinement: 0.1965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No