Information card for entry 7130390

Structure parameters

• Formula: C94 H126 O14 Ti2
• Calculated formula: C90 H110 O10 Ti2
• 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: 19.8135 ± 0.0004 Å
• b: 22.9853 ± 0.0004 Å
• c: 23.1531 ± 0.0004 Å
• α: 90°
• β: 102.021 ± 0.0017°
• γ: 90°
• Cell volume: 10313.1 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1852
• Weighted residual factors for all reflections included in the refinement: 0.2004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No