Information card for entry 7129736

Structure parameters

• Formula: C55 H60 N6 O0.17 S0.83
• Calculated formula: C55 H60 N6 O0.171 S0.829
• 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: 11.8389 ± 0.0005 Å
• b: 12.9075 ± 0.0005 Å
• c: 15.5565 ± 0.0007 Å
• α: 111.925 ± 0.004°
• β: 93.798 ± 0.004°
• γ: 96.861 ± 0.003°
• Cell volume: 2173.56 ± 0.17 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: 0.1136
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No