Information card for entry 4516791

Structure parameters

• Formula: C48 H80 O44 Ti8 Zr2
• Calculated formula: C48 H80 O44 Ti8 Zr2
• SMILES: [O]12[Ti]3456[O]7[Ti]89%10%11[O]%12[Zr]%13%1417([O]=C(CC)O3)(OC(CC)=[O]8)[O]=C(CC)O[Ti]1372O[Ti]28([O]%15[Ti]%16%17%18([O]%19[Ti]%20(O9)([O]9[Ti]%21(O4)([O]2[Zr]%15%199([O]=C(CC)O%16)(OC(CC)=[O]%21)([O]=C(CC)O8)OC(CC)=[O]%20)([O]=C(CC)O5)OC(CC)=[O]6)([O]=C(CC)O%11)OC(CC)=[O]%10)O[Ti]%12([O]%131)([O]=C(CC)O%17)([O]=C(CC)O%14)OC(CC)=[O]%18)([O]=C(CC)O7)OC(CC)=[O]3
• 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: 12.064 ± 0.003 Å
• b: 13.543 ± 0.003 Å
• c: 13.806 ± 0.003 Å
• α: 104.331 ± 0.003°
• β: 109.519 ± 0.003°
• γ: 110.62 ± 0.003°
• Cell volume: 1811.3 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No