Information card for entry 7159882

Structure parameters

• Formula: C49 H29 B Br2 Cl3 N O6
• Calculated formula: C49 H29 B Br2 Cl3 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: 12.3903 ± 0.0001 Å
• b: 32.0048 ± 0.0002 Å
• c: 10.893 ± 0.0001 Å
• α: 90°
• β: 103.329 ± 0.001°
• γ: 90°
• Cell volume: 4203.25 ± 0.06 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 7
• 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: 0.0361
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No