Information card for entry 7130394

Structure parameters

• Formula: C370 H456 N20 O60 Ti12
• Calculated formula: C358 H437.999 N14 O60 Ti12
• 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: 33.158 ± 0.0013 Å
• b: 33.158 ± 0.0013 Å
• c: 31.9101 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 30383 ± 2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1211
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1856
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No