Information card for entry 4516792

Structure parameters

• Formula: C112 H80 O44 Ti8 Zr2
• Calculated formula: C112 H80 O44 Ti8 Zr2
• SMILES: c1ccc(cc1)C1=[O][Ti]2345[O]6[Zr]789%10%11([O]=C(O[Ti]%12%13%146[O]7[Ti]67%15([O]=C(O9)c9ccccc9)[O]=C(O[Ti]9%16([O]%17[Zr]%18%19%20%21%22([O]=C(O[Ti]([O]=C(c%23ccccc%23)O%14)(OC(=[O]%12)c%12ccccc%12)([O]%16%21)(O%13)[O]%22[Ti](O1)(O4)([O]=C(O%20)c1ccccc1)([O]%19[Ti]14%17([O]=C(O%18)c%12ccccc%12)[O]=C(O[Ti]([O]=C(O8)c8ccccc8)([O]=C(c8ccccc8)O4)([O]5%10)(O1)[O]%11%15)c1ccccc1)[O]=C(O3)c1ccccc1)c1ccccc1)[O]=C(O9)c1ccccc1)([O]=C(O6)c1ccccc1)O7)c1ccccc1)c1ccccc1)[O]=C(O2)c1ccccc1
• Title of publication: [Ti₈Zr₂O₁₂(COO)₁₆] Cluster: An Ideal Inorganic Building Unit for Photoactive Metal-Organic Frameworks.
• Authors of publication: Yuan, Shuai; Qin, Jun-Sheng; Xu, Hai-Qun; Su, Jie; Rossi, Daniel; Chen, Yuanping; Zhang, Liangliang; Lollar, Christina; Wang, Qi; Jiang, Hai-Long; Son, Dong Hee; Xu, Hongyi; Huang, Zhehao; Zou, Xiaodong; Zhou, Hong-Cai
• Journal of publication: ACS central science
• Year of publication: 2018
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 105 - 111
• a: 14.896 ± 0.004 Å
• b: 24.07 ± 0.006 Å
• c: 15.304 ± 0.004 Å
• α: 90°
• β: 91.287 ± 0.004°
• γ: 90°
• Cell volume: 5486 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0773
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No