Information card for entry 7132162

Structure parameters

• Chemical name: 1-trans
• Formula: C9.538 H12 N2.154 O0.923
• Calculated formula: C9.53846 H12 N2.15385 O0.923077
• Title of publication: Photo–Controllable Binding and Release of HP2O73– Using an Azobenzene based Smart Macrocycle
• Authors of publication: Xiong, Shenglun; Zhang, Yi; Jiang, Yunqi; Wang, Fei; Zhou, Wei; Li, Aimin; Zhang, Qinpeng; Wang, Qiuan; He, Qing
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 12.2849 ± 0.0002 Å
• b: 14.4216 ± 0.0002 Å
• c: 16.579 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2937.27 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0494
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No