Information card for entry 7129737

Structure parameters

• Formula: C56 H61 Cl3 N6 O
• Calculated formula: C56 H61 Cl3 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: 10.7101 ± 0.0002 Å
• b: 14.4283 ± 0.0003 Å
• c: 16.8559 ± 0.0005 Å
• α: 67.98 ± 0.002°
• β: 82.08 ± 0.002°
• γ: 77.404 ± 0.0019°
• Cell volume: 2352.07 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No