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Information card for entry 4131793
Preview
Coordinates | 4131793.cif |
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Original paper (by DOI) | HTML |
Formula | C210 H630 Gd70 N40 O540 |
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Calculated formula | C210 H290 Gd70 O380 |
SMILES | [Gd]12([OH2])([OH2])([OH2])[O]3[Gd]4567([OH2])[O]8[Gd]9%10%11([OH2])([OH2])[O]%12[Gd]%13%14%15([O]=C([O]6%10)O7)[OH][Gd]6([OH2])(OC(=O)C)[OH][Gd]37([OH2])([OH2])[O]1[C@@H]1[C@@H](O7)[C@H]3[O]6[Gd]([OH2])(O[C@@H]3[C@H](O)[C@H]1O)([O]=C(O%15)C)O[C@@H]1[C@H]3[O]%14[Gd]67%10%14([O]%13[Gd]%13%12([O]9%14)([OH2])([OH2])[O]=C(O%13)C)([OH2])[O]9[Gd]%12%13([OH2])(O[C@@H]([C@H]3[O]6%12)[C@H](O)[C@H]1O)([O]=C(O7)C)[O]1[Gd]9367([OH2])([O]=C(O%13)C)[O]9[Gd]%12%13%14%15%16(OC(=O)C)[O]%17[Gd]9%18%19%20([OH2])([O]=C(O%13)C)[O]9[Gd]%13%21%22%23%24([OH2])[O]%25[Gd]%26%27%28([OH2])([OH2])[O]%29[Gd]%30%31%32%33([OH2])(OC(=[O]%33)C)[O]%33[Gd]%34%35%36([O]%26%30)([O]=C(O%31)C)[O]%26[Gd]%30%17([OH2])([O]3%18)([O]6%15[C@H]3[C@@H]6[O]%14[Gd]%14%15([OH2])([OH2])([OH2])([O]%12[Gd]8%12%17([OH2])([O]4[C@H]4[C@H]([O]%14%17)[C@@H](O%15)[C@H](O)[C@@H](O)[C@H]4O2)(OC(=[O]5)C)[O]%16C(=[O]7%10)[O]%11%12)O[C@H]6[C@H](O)[C@@H](O)[C@@H]13)([O]%36=C([O]%23%28)[O]%20%24)O[C@H]1[C@H](O%19)[C@H]2O[Gd]9([OH2])([OH2])([OH2])[O]%22[C@@H]3[C@@H]4[O]%21[Gd]567%25([OH2])([O]=C(O%13)C)[O]8[Gd]9([OH2])([OH2])([OH2])([O]5[C@@H]4[C@H](O)[C@H](O)[C@H]3O)O[C@H]3[C@@H]4[O]9[Gd]859%10%11(OC(=O)C)[O]8[Gd]%12%13%14%15([OH2])[O]%16[Gd]%17%18%29%33([O]=C(O%32)C)([O]%12=C([O]6%27)[O]7%11)[O]([C@@H]6[C@H](O%18)[C@H]7[O]%34[Gd]%26([OH2])(O[C@@H]1[C@H](O)[C@H]2O)(O[C@@H]7[C@H](O)[C@@H]6O)([O]=C(O%30)C)[O]=C(O%35)C)[Gd]%16([OH2])(OC(=[O]%17)C)([O]=C(O%15)C)[O]%13[C@H]([C@@H](O)[C@H]3O)[C@@H]4[O]9%14[Gd]1234([OH2])[O]6[Gd]78([OH2])([O]=C(O2)C)[O]3[C@@H]2[C@@H]3[O]4[Gd]498([O]51)([OH2])([O]=C(O%10)C)[O]1[Gd]5([OH2])([OH2])([OH2])(O[C@@H]([C@@H]3[O]45)[C@H](O)[C@@H]2O)[O]2[Gd]1345%10[O]1[Gd]%11%12%13([OH2])([OH2])[O]%14[Gd]6%15(OC(=[O]8)C)([O]=C([O]95)[O]%10%12)[O]5[Gd]%14([OH2])([OH2])([OH2])([OH2])([OH2])(OC(=O)C)[O]%11[Gd]5689([OH2])(OC(=O)C)[O]5[Gd]%10%11([OH2])([O]6[C@H]6[C@H]([O]8%15)[C@@H](O7)[C@H](O)[C@H](O)[C@@H]6O%11)O[C@@H]6[C@@H](O)[C@@H](O)[C@@H]7[O]8[Gd]%11%12([OH2])([OH2])([OH2])[O]%14[Gd]1%15%16([OH2])([O]%12[C@H]1[C@H]([O]3%15)[C@H]2[C@H](O)[C@@H](O)[C@@H]1O%11)([O]=C(O4)C)[O]%13C1=[O]9[Gd]2345([OH2])([O]=C(O%10)C)[O]5[Gd]89%14([OH2])([O]1%16)[O]1[Gd]8%10([OH2])([O]49[C@H]7[C@@H]6O3)[O]3[Gd]46([OH2])([OH2])([OH2])O[C@H]7[C@H]9[O]%11[Gd]3%12([OH2])(OC(=[O]6)C)[O]3[Gd]6%13([OH2])([OH2])[O]%14[Gd]%15%16%17%18([O]6%12)([O]=C(O%13)C)[O]6[Gd]%11([OH2])(OC(=O)C)([O]%17[C@@H]9[C@@H](O%15)[C@H](O)[C@H]7O)([O]=C(O%18)C)[O]7[Gd]69%11[O]6[Gd]%12%13%15%17([OH2])[O]%18[Gd]%19%20%21([OH2])[O]%22[Gd]%23%24%25%26([OH2])(OC(=O)C)[O]%27[Gd]15%28(OC(=O)C)(OC(=O)C)([O]%23C(=O)[O]%24[Gd]3%14%22([OH2])([OH2])[O]%19=C([O]%16%11)[O]%12%20)[O]([C@H]1[C@H](O)[C@H](O)[C@H](O4)[C@@H](O8)[C@@H]1[O]2%10%28)[Gd]%27([OH2])([OH2])([OH2])[O]%26[C@@H]1[C@@H]([O]%21%25)[C@H]([C@H](O)[C@H](O)[C@H]1O)O[Gd]1%18([OH2])([OH2])([OH2])O[C@H]2[C@H]([O]1%13)[C@@H]([C@@H]7[C@@H](O)[C@H]2O)[O]9[Gd]12345([OH2])[O]7[Gd]89%10([OH2])([O]=C(O4)C)O[C@H]4[C@H]([O]39)[C@H]3[O]2[Gd]629([O]1%15)(OC(=O)C)([O]=C(O%17)C)[O]1[Gd]6([OH2])([OH2])([OH2])(O[C@@H]([C@H]3[O]26)[C@@H]4O)[O]2[Gd]1346([OH2])[O]1[Gd]%11%12([OH2])[OH][Gd]([OH2])([OH2])([OH2])(O[C@H]%13[C@H]([O]3%11)[C@@H]2[C@H](O)[C@H](O)[C@@H]%13O)O[C@H]2[C@@H]3[O]%11[Gd]%13%14([OH2])(OC(=O)C)[O]%15[Gd]%16%17%18%19[O]%20[Gd]7%21([O]([Gd]1([OH]%16)([OH2])([OH2])([O]4C(=[O]5%21)[O]96)[O]%12C(=[O][Gd]%11([OH2])OC(=O)C)O%13)[Gd]%20([OH2])([OH2])([OH2])[O]=C(O%17)C)([OH2])([O]%10[C@H]1[C@H](O%18)[C@H](O[Gd]%15([OH2])([O]%14[C@H]3[C@H](O)[C@@H](O)[C@H]2O)[O]=C(O%19)C)[C@H](O)[C@@H](O)[C@@H]1O)OC(=[O]8)C.O.O.O.O.O.O.OC(=O)C |
Title of publication | A Gigantic Molecular Wheel of {Gd<sub>140</sub>}: A New Member of the Molecular Wheel Family. |
Authors of publication | Zheng, Xiu-Ying; Jiang, You-Hong; Zhuang, Gui-Lin; Liu, Da-Peng; Liao, Hong-Gang; Kong, Xiang-Jian; Long, La-Sheng; Zheng, Lan-Sun |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
Journal volume | 139 |
Journal issue | 50 |
Pages of publication | 18178 - 18181 |
a | 20.175 ± 0.004 Å |
b | 53.239 ± 0.011 Å |
c | 54.291 ± 0.011 Å |
α | 81.53 ± 0.03° |
β | 83.58 ± 0.03° |
γ | 81.62 ± 0.03° |
Cell volume | 56818 ± 2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.2047 |
Residual factor for significantly intense reflections | 0.1269 |
Weighted residual factors for significantly intense reflections | 0.3581 |
Weighted residual factors for all reflections included in the refinement | 0.4011 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.148 |
Diffraction radiation wavelength | 0.70045 Å |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4131793.html
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Users of the data should acknowledge the original authors of the
structural data.