Information card for entry 7129738

Structure parameters

• Formula: C55 H60 I8 N6 O
• Calculated formula: C55 H60 I8 N6 O
• Title of publication: Tropo(thio)ne-embedded homoHPHACs: does the tropylium cation induce global antiaromaticity in expanded hexapyrrolohexaazacoronene?
• Authors of publication: Takase, Masayoshi; Ueno, Atsushi; Oki, Kosuke; Matsumoto, Hiroki; Mori, Shigeki; Okujima, Tetsuo; Uno, Hidemitsu
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.05536 ± 0.00018 Å
• b: 26.9319 ± 0.0006 Å
• c: 24.0347 ± 0.0005 Å
• α: 90°
• β: 90.1939 ± 0.0019°
• γ: 90°
• Cell volume: 5861.5 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0627
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No