Crystallography Open Database

Information card for entry 4106274

Preview

Coordinates	4106274.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	O168 U32
Calculated formula	O168 U32
SMILES	O=[U]12345(=O)O[U]678(O1)(=O)(=O)[O]1[U]9%10%11(=O)(=O)([O]%12[U]%13%14%15(=O)(O[U]%16%17%18(O%13)(=O)([O]%13[U]%19%20(=O)(=O)([O]2[O]4%19)([O]2[U]4%19%21(=O)([O]%22[U]%23%24(O[U]%25%26%27(O%23)(=O)([O]%23[U]%28%29%30(=O)([O]%31[U]%32%33(O[U]%34%35(O%32)(=O)([O]%19[O]%21%34)(=O)[O]%19[U]%21%32([O]%16[O]%18%21)(=O)([O]%35%19)(=O)OO%32)(=O)(=O)([O]%28%31)[O]%16[U]%18%19([O]%21[U]%28%31%32(=O)(O[U]%34%35%36(=O)(O%28)([O]%28[U]%37%38%39(=O)(=O)([O]%40[U]%41%42(=O)(O[U]%43%44(O%41)(=O)([O]%41[U]%45%46(=O)(=O)([O]%31[O]%32%45)([O]%29[O]%30%46)[O]%43%41)([O]%29[U]%30%31(=O)([O]%44%29)([O]%26[O]%27%30)(=O)OO%31)=O)([O]%26[U]%27%29(=O)([O]%42%26)([O]%26[U]%30%31%32(O[U]%41%42(O%30)(=O)([O]%30[U]%43%44(=O)([O]%45[U]%46%47(O[U]%48%49(O%46)(=O)([O]%46[U]%50%51(=O)([O]%31[O]%32%50)(=O)([O]%48%46)[O]%38[O]%39%51)(=O)[O]%31[U]%32%38([O]%34[O]%36%32)(=O)([O]%49%31)(=O)OO%38)(=O)(=O)([O]%43%45)[O]%31[U]%32%34([O]%14[O]%15%32)(=O)([O]%47%31)(=O)OO%34)(=O)([O]%10[O]%11%44)[O]%41%30)(=O)[O]%10[U]%11%14([O]6[O]8%11)(=O)([O]%42%10)(=O)OO%14)(=O)(=O)[O]%27%26)(=O)OO%29)(=O)[O]%37%40)[O]%35%28)=O)(=O)[O]%18%21)(=O)([O]%33%16)(=O)OO%19)(=O)[O]%25%23)=O)(=O)(=O)([O]4%22)[O]4[U]68([O]3[O]56)(=O)([O]%244)(=O)OO8)(=O)[O]%202)[O]%17%13)=O)(=O)[O]9%12)[O]71
Title of publication	Rapid Self-Assembly of Uranyl Polyhedra into Crown Clusters
Authors of publication	Ginger E. Sigmon; Peter C. Burns
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	9137 - 9139
a	19.196 ± 0.006 Å
b	20.634 ± 0.006 Å
c	35.074 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	13892 ± 7 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	2
Space group number	71
Hermann-Mauguin space group symbol	I m m m
Hall space group symbol	-I 2 2
Residual factor for all reflections	0.1495
Residual factor for significantly intense reflections	0.0754
Weighted residual factors for significantly intense reflections	0.1873
Weighted residual factors for all reflections included in the refinement	0.2077
Goodness-of-fit parameter for all reflections included in the refinement	0.819
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178808 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/62.	4106274.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106274.cif
53072	2012-04-17	cif/ Adding structures of 4106274 via cif-deposit CGI script.	4106274.cif