Information card for entry 4126701

Structure parameters

• Formula: C148 H98 N4 O38 Ti4
• Calculated formula: C148 H98 N4 O38 Ti4
• SMILES: CNC.C(=O)N(C)C.c12O[Ti]3456OC(=O)c1cc1c(c2Cc2c7O[Ti]89%10(Oc%11c(cc%12c(cccc%12)c%11Cc%11c%12O[Ti]%13%14(Oc%15c(Cc%16c%17O[Ti]%18%19(OC(=O)c%17cc%17c%16cccc%17)(OC(=O)c%16cc%17c(c(Cc%20c(O8)c(C(=O)O9)cc8c%20cccc8)c%16O%19)cccc%17)OC(=O)c8c(c(Cc9c(c(C(=O)O4)cc4c9cccc4)O5)c4ccccc4c8)O%18)c4c(cc%15C(=O)O%14)cccc4)(Oc4c(Cc5c(c(cc8c5cccc8)C(=O)O3)O6)c3c(cccc3)cc4C(=O)O%13)OC(=O)c%12cc3c%11cccc3)C(=O)O%10)OC(=O)c7cc3c2cccc3)cccc1.CNC.C(=O)N(C)C
• 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: 38.4922 ± 0.0007 Å
• b: 41.1905 ± 0.0006 Å
• c: 50.5849 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 80203 ± 2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1819
• Weighted residual factors for all reflections included in the refinement: 0.1992
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No