Information card for entry 4126696

Structure parameters

• Formula: C162 H130 Eu2 N8 O55 Ti4
• Calculated formula: C162 H130 Eu2 N8 O55 Ti4
• SMILES: CN(C)C=O.C1c2c3c(cc4c2O[Ti]256(Oc7c(C(=O)O6)cc6c(c7Cc7c8ccccc8cc8c7O[Ti]79%10(OC(=O)c%11cc%12c(c(Cc%13c%14ccccc%14cc%14C(=O)O[Ti]%15%16(Oc%17c(cc%18c(c%17Cc%17c%19ccccc%19cc(c%17O5)C5[O]2[Eu]([OH2])([O]=5)([O]=CN(C)C)([O]=CN(C)C)([OH2])([O]=CN(C)C)([OH2])[OH2])cccc%18)C(=O)O%15)(Oc%13%14)Oc2c(C(=O)O%16)cc5c(c2Cc2c%13O[Ti]%14%15(Oc%16c1c1c(cc%16C(=O)O%14)cccc1)([O]1C(c%14c(c(c%16ccccc%16c%14)Cc%14c%16c(cccc%16)cc(c%14O7)C(=O)O%10)O%15)=[O][Eu]1([OH2])([O]=CN(C)C)([O]=CN(C)C)([OH2])([O]=CN(C)C)([OH2])[OH2])OC(=O)c%13cc1c2cccc1)cccc5)c%11O9)cccc%12)OC8=O)cccc6)OC4=O)cccc3.O.O.CN(C)C=O.O
• 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: 29.3544 ± 0.0004 Å
• b: 20.5702 ± 0.0004 Å
• c: 35.6726 ± 0.0006 Å
• α: 90°
• β: 95.963 ± 0.002°
• γ: 90°
• Cell volume: 21423.5 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.2359
• Weighted residual factors for all reflections included in the refinement: 0.2467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No