Information card for entry 4126695

Structure parameters

• Formula: C150 H103.5 Cl N4.5 O39 Ti4
• Calculated formula: C150 H103.5 Cl N4.5 O39 Ti4
• SMILES: CNC.c1cc2cc3c4O[Ti]567(Oc8c(cc9c(c8Cc8c%10O[Ti]%11%12%13(Oc%14c(c%15ccccc%15cc%14C(=O)O%11)Cc%11c%14O[Ti]%15%16(Oc%17c(Cc%18c%19O[Ti]%20%21(Oc%22c(c%23ccccc%23cc%22C(=O)O%20)Cc%20c(O%12)c(C(=O)O%13)cc%12c%20cccc%12)(Oc%12c(Cc4c2cc1)c1ccccc1cc%12C(=O)O%21)OC(=O)c%19cc1c%18cccc1)c1ccccc1cc%17C(=O)O%15)(Oc1c(Cc2c(O6)c(cc4c2cccc4)C(=O)O7)c2ccccc2cc1C(=O)O%16)OC(=O)c%14cc1c%11cccc1)OC(=O)c%10cc1ccccc81)cccc9)C(=O)O5)OC3=O.CNC.CN(C)C=O.CN(C)C=O.CN(C)C=O.[Cl-]
• Title of publication: Water Soluble and Ultra-Stable Ti4L6 Tetrahedron with Coordination Assembly Function.
• Authors of publication: He, Yan-Ping; Yuan, Lv-Bing; Chen, Guang-Hui; Lin, Qi-Pu; Wang, Fei; Zhang, Lei; Zhang, Jian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 33.3817 ± 0.0002 Å
• b: 33.3817 ± 0.0002 Å
• c: 33.3817 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 37198.5 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 197
• Hermann-Mauguin space group symbol: I 2 3
• Hall space group symbol: I 2 2 3
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1684
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No