Crystallography Open Database

Information card for entry 4106148

Preview

Coordinates	4106148.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	o-phen(1,2-HOPO)2 uranyl complex
Formula	C20.13 H18.5 N4 O9.13 S U
Calculated formula	C20.125 H18.5 N4 O9.125 S 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	8.2812 ± 0.0013 Å
b	17.169 ± 0.003 Å
c	18.399 ± 0.003 Å
α	62.678 ± 0.002°
β	89.739 ± 0.002°
γ	86.387 ± 0.003°
Cell volume	2318.6 ± 0.7 Å³
Cell temperature	176 ± 2 K
Ambient diffraction temperature	176 ± 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	0.0654
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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.	4106148.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106148.cif
52939	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106148 via cif-deposit CGI script.	4106148.cif