Information card for entry 4130132

Structure parameters

• Formula: C0 H0 O228 Ti84
• Calculated formula: O228 Ti84
• SMILES: O[Ti]1234([O]5[Ti]67([O]8[Ti]9%10%11([O]6[Ti]6%12([O]9[Ti]9%13([O]%14[Ti]%15%16%17(O)([O]%18[Ti]%19%20([O]%21[Ti]%22%23%24(O)([O]%25[Ti]%26([O]%27[Ti]%28%29%30([O]%26[Ti]%26([O]%28[Ti]%28%31([O]%32[Ti]%33%34(O)([O]%35[Ti]([O]1[Ti]1%36(OC(C)C)[O]%37[Ti]%38%39%40(O)([O]%41[Ti]%42%43([O]%44[Ti]%45%46%47([O]%42[Ti]%42%48([O]%45[Ti]%45%49([O]%50[Ti]%51%52%53(O)([O]%54[Ti]%55%56([O]%57[Ti]%58%59%60(O)([O]%61[Ti]%62([O]%63[Ti]8(OC(C)C)([O]%10[Ti]%61([O]%119)([O]%60[Ti]%18([O]%59[Ti]%21%57(OC(C)C)[O]%23[Ti]%54([O]%24[Ti]%25([O]%46[Ti]%27%44([O]%29[Ti]%41([O]%30%28)([O]%40[Ti]%35([O]%36%39)([O]%31%34)OC(C)C)OC(C)C)OC(C)C)([O]%47%45)OC(C)C)([O]%49%53)OC(C)C)([O]%13%17)OC(C)C)OC(C)C)[O]8[Ti]9%10%63([O]%62[Ti]%11([O]9[Ti]9%13([O]%17[Ti]%18%21(O)([O]([Ti]%37([O]%38%43)(OC(C)C)[O]%48%18)[Ti]([O]31)([O]4[Ti]58([O]%109)OC(C)C)([O]%13%21)OC(C)C)(OC(C)C)[O]%42[Ti]%50%17(OC(C)C)[O]%51%11)OC(C)C)([O]%52%56)OC(C)C)(O)OC(C)C)([O]%55%58)OC(C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C)(O)OC(C)C)OC(C)C)OC(C)C)([O]27)([O]%12%33)OC(C)C)([O]6[Ti]%14%32(OC(C)C)[O]%15%26)OC(C)C)OC(C)C)([O]%16%20)OC(C)C)(O)OC(C)C)([O]%19%22)OC(C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C)(O)OC(C)C)OC(C)C)OC(C)C
• Title of publication: Fullerene-like Polyoxotitanium Cage with High Solution Stability.
• Authors of publication: Gao, Mei-Yan; Wang, Fei; Gu, Zhi-Gang; Zhang, De-Xiang; Zhang, Lei; Zhang, Jian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 8
• Pages of publication: 2556 - 2559
• a: 29.896 ± 0.0007 Å
• b: 29.896 ± 0.0007 Å
• c: 29.896 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 26720.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 202
• Hermann-Mauguin space group symbol: F m -3
• Hall space group symbol: -F 2 2 3
• Residual factor for all reflections: 0.1761
• Residual factor for significantly intense reflections: 0.1244
• Weighted residual factors for significantly intense reflections: 0.3063
• Weighted residual factors for all reflections included in the refinement: 0.348
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No