Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4117344
Preview
Coordinates | 4117344.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | U1U2840R |
---|---|
Formula | K50.93 N16 Na0 O364 U68.49 |
Calculated formula | K50.96 N16 O364 U68.495 |
SMILES | [U]12345(=O)(=O)O[U]678(=O)(O[U]9%10%11(=O)(=O)([O]%12[O]9[U]9%13%14%12(=O)(=O)[O]%12[U]%15%16%17(=O)(=O)(O[U]%18%19%20(=O)(O[U]%21%22%23(=O)(=O)([O]%24[O]%21[U]%21%25%26%24(=O)(=O)[O]%24[U]%27%28%29(=O)(=O)(O[U]%30%31%32(=O)(O[U]%33%34%35(=O)(=O)([O]%36[O]%33[U]%33%37%38%36(=O)(=O)[O]%36[U]%39%40%41(=O)(=O)(O[U]%42%43%44(=O)(O[U]%45%46(=O)(=O)([O]%47[U]%48%49(=O)(=O)([O]1[O]3%48)([O]%45%47)[O]1[U]3%45(=O)(=O)(O[U]%47([O]%43[O]%44%47)(=O)(O%34)(O%35)(=O)O3)(O[U]3([O]%34[U]%35(=O)(=O)(O2)(O5)([O]3%34)O[U]23(=O)(=O)(O[U]5([O]%19[O]%205)(=O)(O%10)(O%11)(=O)O3)([O]%25[O]%262)O%35)(=O)(=O)(O%27)(O%29)O%45)[O]%491)(O%42)O[U]12([O]7[O]81)(=O)(O[U]13(=O)(=O)([O]%13[O]%141)(O[U]1([O]5[U]7(=O)(=O)(O%15)(O%17)([O]15)O[U]15(=O)(=O)(O[U]8([O]%31[O]%328)(=O)(O%22)(O%23)(=O)O5)([O]%37[O]%381)O7)(=O)(=O)(O%39)(O%41)O3)O2)(O%46)=O)(=O)O%40)[O]%33%36)O%30)(=O)O%28)[O]%21%24)O%18)(=O)O%16)[OH]9%12)O6)(=O)O4.[U]12345([O]6[U]7(=O)([O]8[U]9%10%11([O]=N%12[O]9[U]9%13%14([O]=%12)(=O)(=O)[O]%12[U]%15([O]%16[U]%17%18%19([O]%20[U]%21%22%23([O]%24[O]%21[U]%21%25%26%24(=O)([O]=N%24[O]%21[U]%21%27%28([O]=%24)(=O)(=O)[O]%24[U]%29%30%31([O]%32[U]%33%34([O]=N%32=[O]%29)(=O)(=O)([O]%29[U]%32([O]%35[U]%36%37([O]%38[U]%39%40([O]%17[O]%18%39)([O]%17[U]%18%39([O]%41[U]%42%43(=O)([O]=N%41=[O]%18)(=O)([O]%10[O]%11%42)[O]%10[U]%11%18([O]3[O]4%11)([O]3[U]4%11%41([O]%42[U]%44(=O)([O]%45[U]%46%47%48([O]=N%49[O]%46[U]%46%50%51([O]=%49)(=O)(=O)[O]%49[U]%52([O]%53[U]%54%55%56([O]%57[U]%58%59%60([O]%61[O]%58[U]%58%62%63%61(=O)([O]=N%61[O]%58[U]%58%64%65([O]=%61)([O]%61[U]%66%67%68([O]%69[U]%70%71([O]%72[U]%73(=O)([O]%30[O]%31%73)(=O)([O]%70%72)(=O)=O)(=O)(=O)([O]%30[O]%71[U]%31%70%30([O]%27[O]%28%31)([O]%27[U]%28%30([O]%31[U]%71(=O)([O]%72[U]%73%74([O]%75[U]%76%77([O]=N%75=[O]%73)(=O)(=O)([O]%73[U]%75([O]%78[U]%79%80([O]%81[U]%82%83([O]%54[O]%55%82)([O]%54[U]%55%82([O]%84[U]%85%86([O]%87[U]%88%89([O]1N(=[O]%88)=[O]5)(=O)(=O)([O]%85%87)[O]%11[O]%41%89)(=O)([O]=N%84=[O]%55)(=O)[O]%47[O]%48%86)(=O)(=O)([O]%46[O]%50%82)[O]%83%54)(=O)(=O)[O]=N%81=[O]%80)(=O)(=O)([O]%75%78)[O]%59[O]%60%79)(=O)(=O)([OH2])([OH2])[O]%77%73)[O]%62[O]%63%76)(=O)(=O)([O]%64[O]%65%74)[O]%71%72)(=O)([O]%28%31)([OH2])[OH2])(=O)(=O)([O]%67[O]%68%30)[O]=N%27=[O]%70)(=O)=O)[O]=N%69=[O]%66)(=O)(=O)[O]%58%61)(=O)=O)=O)(=O)(=O)[O]=N%57=[O]%56)(=O)(=O)[O]%52%53)(=O)(=O)([OH2])([OH2])[O]%51%49)(=O)(=O)[O]%44%45)(=O)([O]4%42)([OH2])[OH2])(=O)(=O)[O]=N3=[O]%18)(=O)(=O)[O]%43%10)(=O)(=O)([O]9[O]%13%39)[O]%40%17)(=O)(=O)[O]=N%38=[O]%37)(=O)(=O)([O]%32%35)[O]%22[O]%23%36)(=O)(=O)([OH2])([OH2])[O]%34%29)[O]%25[O]%26%33)(=O)(=O)[O]%21%24)=O)(=O)(=O)[O]=N%20=[O]%19)(=O)(=O)[O]%15%16)(=O)(=O)([OH2])([OH2])[OH]%14%12)(=O)(=O)[O]78)(=O)([O]26)([OH2])[OH2])(=O)=O.[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[U] |
Title of publication | Time-Resolved Self-Assembly of a Fullerene-Topology Core-Shell Cluster Containing 68 Uranyl Polyhedra |
Authors of publication | Jie Qiu; Jie Ling; Audrey Sui; Jennifer E. S. Szymanowski; Antonio Simonetti; Peter C. Burns |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2012 |
Journal volume | 134 |
Pages of publication | 1810 - 1816 |
a | 36.258 ± 0.003 Å |
b | 36.258 ± 0.003 Å |
c | 27.251 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 35825 ± 5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 121 |
Hermann-Mauguin space group symbol | I -4 2 m |
Hall space group symbol | I -4 2 |
Residual factor for all reflections | 0.1301 |
Residual factor for significantly intense reflections | 0.0769 |
Weighted residual factors for significantly intense reflections | 0.1957 |
Weighted residual factors for all reflections included in the refinement | 0.2511 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.177 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/4117344.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.