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Information card for entry 4126698
Preview
Coordinates | 4126698.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C147 H102 Co3 N3 O54 Ti4 |
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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 Å3 |
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 |
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