Information card for entry 4126698

Structure parameters

• Formula: C147 H102 Co3 N3 O54 Ti4
• Calculated formula: C147 H102 Co3 N3 O54 Ti4
• SMILES: c12c3c(cc4c2cccc4)C(=[O][Ti]245(O3)[O]=C(O[Co]([OH2])([OH2])([OH2])([OH2])[OH2])c3c(c(Cc6c7c(cc8c6O[Ti]69%10(OC8=O)OC(=O)c8c(c(Cc%11c%12c(C(=O)O[Ti]%13%14(OC(=O)c%15c(c(C1)c1c(c%15)cccc1)O%13)(OC(=O)c1c(c(c%13c(c1)cccc%13)Cc1c%13c(C(=O)O[Ti]%15%16(OC(=O)c%17c(c(Cc%18c(c(cc%19c%18cccc%19)C(=[O]5)O[Co]([OH2])([OH2])([OH2])([OH2])[OH2])O2)c2c(c%17)cccc2)O%15)(OC(=O)c2c(c(c5c(c2)cccc5)Cc2c(c(C(=O)O6)cc5c2cccc5)O9)O%16)O%13)cc2c1cccc2)O%14)O%12)cc1c%11cccc1)c1c(c8)cccc1)O%10)cccc7)c1c(c3)cccc1)O4)O[Co]([OH2])([OH2])([OH2])([OH2])[OH2].N(C=O)(C)C.N(C=O)(C)C.N(C=O)(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: 25.1468 ± 0.0007 Å
• b: 25.1468 ± 0.0007 Å
• c: 41.5163 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 22736 ± 1.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.2561
• Weighted residual factors for all reflections included in the refinement: 0.274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No