Crystallography Open Database

Information card for entry 4106153

Preview

Coordinates	4106153.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TAM(en-3,2-HOPO)2 uranyl complex
Formula	C40 H60 N8 O14 U
Calculated formula	C40 H60 N8 O14 U
SMILES	Cn1c2O[U]3456(=O)(Oc2c(cc1)C(=O)NCCNC(=O)c1c(O3)c(O6)c(C(=O)NCCNC(=O)c2c(c(=[O]4)n(C)cc2)O5)cc1)=O.[N+](C)(C)(C)C.O=C(C)C.[N+](C)(C)(C)C.O=C(C)C
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	17.686 ± 0.003 Å
b	17.686 ± 0.003 Å
c	14.605 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4568.4 ± 1.4 Å³
Cell temperature	144 ± 2 K
Ambient diffraction temperature	144 ± 2 K
Number of distinct elements	5
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0616
Weighted residual factors for all reflections included in the refinement	0.0638
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	4106153.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106153.cif
52944	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106153 via cif-deposit CGI script.	4106153.cif