Information card for entry 1567467

Structure parameters

• Formula: C79 H55.5 B Cl2 F20 N3 O3
• Calculated formula: C79 H55.5 B Cl2 F20 N3 O3
• Title of publication: N-doped nonalternant aromatic belt via a six-fold annulative double N-arylation
• Authors of publication: Sato, Hiroki; Suizu, Rie; Kato, Tomoki; Yagi, Akiko; Segawa, Yasutomo; Awaga, Kunio; Itami, Kenichiro
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 32.5289 ± 0.0011 Å
• b: 13.8777 ± 0.0004 Å
• c: 32.5269 ± 0.0015 Å
• α: 90°
• β: 96.618 ± 0.004°
• γ: 90°
• Cell volume: 14585.7 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.2728
• Residual factor for significantly intense reflections: 0.1162
• Weighted residual factors for significantly intense reflections: 0.3059
• Weighted residual factors for all reflections included in the refinement: 0.3935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No