Information card for entry 7159883

Structure parameters

• Formula: C61 H38 B Cl2 N O6
• Calculated formula: C61 H38 B Cl2 N O6
• Title of publication: Selective Recognition between Aromatics and Aliphatics by Cage-Shaped Borates Supported by Machine Learning Approach
• Authors of publication: Tsutsui, Yuya; Yanaka, Issei; Takeda, Kazuhiro; Kondo, Masaru; Takizawa, Shinobu; Kojima, Ryosuke; Konishi, Akihito; Yasuda, Makoto
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• a: 14.3033 ± 0.0002 Å
• b: 16.7148 ± 0.0002 Å
• c: 20.3372 ± 0.0002 Å
• α: 87.393 ± 0.001°
• β: 77.102 ± 0.001°
• γ: 80.178 ± 0.001°
• Cell volume: 4669.87 ± 0.1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No