Information card for entry 1573054

Structure parameters

• Chemical name: Glucose-BPAT
• Formula: C54 H62.56 Cl2 N6 O15.82
• Calculated formula: C54 H62.56 Cl2 N6 O15.815
• Title of publication: From small changes to big gains: pyridinium-based tetralactam macrocycle for enhanced sugar recognition in water.
• Authors of publication: Zhai, Canjia; Zulueta, Ethan Cross; Mariscal, Alexander; Xu, Chengkai; Cui, Yunpeng; Wang, Xudong; Wu, Huang; Doan, Carson; Wojtas, Lukasz; Zhang, Haixin; Cai, Jianfeng; Ye, Libin; Wang, Kun; Liu, Wenqi
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 46
• Pages of publication: 19588 - 19598
• a: 27.4244 ± 0.0004 Å
• b: 13.2628 ± 0.0002 Å
• c: 16.687 ± 0.0002 Å
• α: 90°
• β: 121.774 ± 0.001°
• γ: 90°
• Cell volume: 5159.85 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No