Information card for entry 1569295

Structure parameters

• Formula: C82 H84 F11 N6 O3 Sb
• Calculated formula: C82 H84 F11 N6 O3 Sb
• Title of publication: Substituent effects on paratropicity and diatropicity in π-extended hexapyrrolohexaazacoronene
• Authors of publication: Takase, Masayoshi; Takata, Toranosuke; Oki, Kosuke; Mori, Shigeki; Uno, Hidemitsu
• Journal of publication: Chemical Science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 25
• Pages of publication: 7036 - 7043
• a: 19.1475 ± 0.0005 Å
• b: 13.0806 ± 0.0003 Å
• c: 28.6942 ± 0.0007 Å
• α: 90°
• β: 101.915 ± 0.002°
• γ: 90°
• Cell volume: 7031.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.1378
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.1938
• Weighted residual factors for all reflections included in the refinement: 0.2173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No