Information card for entry 7130392

Structure parameters

• Formula: C106 H142 N2 O16 Ti4
• Calculated formula: C106 H142 N2 O16 Ti4
• Title of publication: Ancillary ligand-regulated Ti(iv)-based metallocalixarene coordination cages for photocatalytic H2 evolution
• Authors of publication: Tian, Yi-Qi; Cui, Yun-Shu; Zhu, Jia-Hui; Xu, Cong-Qiao; Yi, Xiao-Yi; Li, Jun; Liu, Chao
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 12.377 ± 0.0001 Å
• b: 12.6781 ± 0.0002 Å
• c: 19.3873 ± 0.0002 Å
• α: 90.57 ± 0.001°
• β: 105.973 ± 0.001°
• γ: 114.514 ± 0.001°
• Cell volume: 2634.17 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No