Information card for entry 4516793

Structure parameters

• Formula: C134 H126 N2 O46 Ti8 Zr2
• Calculated formula: C134 H126 N2 O46 Ti8 Zr2
• SMILES: Cc1ccc(C2=[O][Zr]345678[O]9[Ti]%10%11%12([O]4[Ti]4%13%14([O]5[Ti]5%15%16(O[Ti]%17%18([O]%19[Ti]%20%21%22(O[Ti]9([O]65)([O]=C(O%20)c5ccc(C)cc5)(OC(=[O]8)c5ccc(cc5)C)[O]=C(c5ccc(C)cc5)O%21)[O]5[Ti]6(O%10)([O]8[Ti]9(O%14)([O]%17[Zr]%1958([O]=C(O%22)c5ccc(C)cc5)(OC(=[O]%18)c5ccc(cc5)C)([O]=C(c5ccc(C)cc5)O6)OC(c5ccc(cc5)C)=[O]9)([O]=C(O4)c4ccc(C)cc4)OC(c4ccc(C)cc4)=[O]%13)([O]=C(O%12)c4ccc(cc4)C)OC(c4ccc(cc4)C)=[O]%11)([O]=C(O%16)c4ccc(C)cc4)OC(=[O]%15)c4ccc(C)cc4)[O]=C(O7)c4ccc(cc4)C)[O]=C(O3)c3ccc(C)cc3)O2)cc1.N(C)(C)C=O.N(C)(C)C=O
• 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: 32.89 ± 0.007 Å
• b: 32.89 ± 0.007 Å
• c: 73.485 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 68843 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.129
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No