Crystallography Open Database

Information card for entry 4106149

Preview

Coordinates	4106149.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TAM(ophen-1,2-HOPO)2, uranly complex
Formula	C58.7 H83.7 N8 O21.85 S0.15 U
Calculated formula	C58.692 H60 N8 O21.846 S0.154 U
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	9.7996 ± 0.0014 Å
b	17.047 ± 0.002 Å
c	19.03 ± 0.003 Å
α	102.075 ± 0.002°
β	95.478 ± 0.003°
γ	91.56 ± 0.003°
Cell volume	3090.9 ± 0.8 Å³
Cell temperature	154 ± 2 K
Ambient diffraction temperature	154 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0753
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1364
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4106149.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106149.cif
52940	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106149 via cif-deposit CGI script.	4106149.cif