Information card for entry 4516794

Structure parameters

• Formula: C176 H208 O44 Ti8 Zr2
• Calculated formula: C176 H208 O44 Ti8 Zr2
• SMILES: [Zr]12[O]=C(O[Ti]3456O[Ti]78([O]=C(O6)c6ccc(cc6)C(C)(C)C)(OC(=[O][Zr]6[O]=C(O[Ti]9%10%11(O[Ti](O[Ti]%12%13%14([O]=C(O[Ti](O%10)(O[Ti]%10%15([O]=C(c%16ccc(cc%16)C(C)(C)C)O[Ti](O%12)([O]=C(O2)c2ccc(cc2)C(C)(C)C)(O4)(O%15)[O]=C(O%10)c2ccc(cc2)C(C)(C)C)([O]=C(O6)c2ccc(cc2)C(C)(C)C)O8)([O]=C(O%13)c2ccc(cc2)C(C)(C)C)(OC(=O)c2ccc(cc2)C(C)(C)C)O%14)c2ccc(cc2)C(C)(C)C)OC(=O)c2ccc(cc2)C(C)(C)C)(O3)([O]=C(O%11)c2ccc(cc2)C(C)(C)C)([O]=C(O1)c1ccc(cc1)C(C)(C)C)[O]=C(O9)c1ccc(cc1)C(C)(C)C)O7)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)[O]=C(O5)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
• 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: 15.818 ± 0.012 Å
• b: 35.48 ± 0.03 Å
• c: 18.356 ± 0.014 Å
• α: 90°
• β: 108.901 ± 0.012°
• γ: 90°
• Cell volume: 9746 ± 13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.3539
• Residual factor for significantly intense reflections: 0.1501
• Weighted residual factors for significantly intense reflections: 0.335
• Weighted residual factors for all reflections included in the refinement: 0.4523
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No