Crystallography Open Database

Information card for entry 4106151

Preview

Coordinates	4106151.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TAM(ophen-1,2-HOPO)2, uranyl complex
Formula	C53 H78 N8 O22 U
Calculated formula	C40 H48 N8 O14 U
SMILES	[U]12345([O]=n6c(O5)cccc6C(=O)Nc5c(NC(=O)c6ccc(C(=O)Nc7ccccc7NC(=O)c7n(=[O]2)c(O4)ccc7)c(O3)c6O1)cccc5)(=O)=O.[N+](C)(C)(C)C.[N+](C)(C)(C)C.O.O
Title of publication	Hexadentate Terephthalamide(bis-hydroxypyridinone) Ligands for Uranyl Chelation: Structural and Thermodynamic Consequences of Ligand Variation(1)
Authors of publication	Géza Szigethy; Kenneth N. Raymond
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	7942 - 7956
a	9.26 ± 0.0015 Å
b	13.259 ± 0.002 Å
c	23.405 ± 0.004 Å
α	79.417 ± 0.002°
β	86.227 ± 0.002°
γ	88.558 ± 0.002°
Cell volume	2818.4 ± 0.8 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 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	0.0723
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	0.94
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
178807 (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 4/10/61.	4106151.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106151.cif
52942	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106151 via cif-deposit CGI script.	4106151.cif