Information card for entry 7130391

Structure parameters

• Formula: C100 H136 O16 Ti4
• Calculated formula: C100 H136 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: 12.0088 ± 0.0004 Å
• b: 12.1232 ± 0.0004 Å
• c: 18.4541 ± 0.0005 Å
• α: 80.451 ± 0.003°
• β: 76.371 ± 0.003°
• γ: 65.491 ± 0.003°
• Cell volume: 2368.67 ± 0.14 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No