Information card for entry 7130393

Structure parameters

• Formula: C100 H132 O14 Ti4
• Calculated formula: C100 H132 O14 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: 15.0667 ± 0.0007 Å
• b: 16.2142 ± 0.0008 Å
• c: 21.1278 ± 0.0005 Å
• α: 98.67 ± 0.003°
• β: 102.662 ± 0.004°
• γ: 101.765 ± 0.004°
• Cell volume: 4825.8 ± 0.4 ų
• Cell temperature: 149.98 ± 0.11 K
• Ambient diffraction temperature: 149.98 ± 0.11 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: 0.1302
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1706
• Weighted residual factors for all reflections included in the refinement: 0.195
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No