Information card for entry 1575863

Structure parameters

• Formula: C42 H32 Cl2 N4 O4
• Calculated formula: C42 H32 Cl2 N4 O4
• Title of publication: Inverted azolophanes: alternant <i>o</i>-heteroarene/<i>p</i>-arene macrocycles.
• Authors of publication: Lin, Yun-Hsien; Wang, Xiqu; Szczepanik, Dariusz W.; Wieczorkiewicz, Paweł A; Miljanić, Ognjen Š
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 42
• Pages of publication: 19967 - 19972
• a: 16.7306 ± 0.0002 Å
• b: 8.779 ± 0.0001 Å
• c: 24.8572 ± 0.0003 Å
• α: 90°
• β: 109.06 ± 0.001°
• γ: 90°
• Cell volume: 3450.82 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No