Crystallography Open Database

Information card for entry 4331766

Preview

Coordinates	4331766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H52 Cu2 N8 O26 S4 U2
Calculated formula	C68 H52 Cu2 N8 O26 S4 U2
SMILES	[U]123(=O)(=O)([O]=C(c4c(S(=O)(=O)O1)cccc4)O[Cu]14([n]5ccccc5c5[n]1cccc5)[n]1ccccc1c1[n]4cccc1)[O]=C(c1c(cccc1)S(=O)(=O)O3)O[U]13(=O)(=O)([O]=C(c4c(cccc4)S(=O)(=O)O1)O2)[O]=C(c1c(S(=O)(=O)O3)cccc1)O[Cu]12([n]3ccccc3c3[n]1cccc3)[n]1ccccc1c1[n]2cccc1.O.O
Title of publication	Sulfonate Complexes of Actinide Ions: Structural Diversity in Uranyl Complexes with 2-Sulfobenzoate
Authors of publication	Pierre Thuéry
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	435 - 447
a	11.1314 ± 0.0003 Å
b	12.7398 ± 0.0005 Å
c	13.4514 ± 0.0006 Å
α	89.413 ± 0.002°
β	88.893 ± 0.003°
γ	64.583 ± 0.002°
Cell volume	1722.6 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0584
Weighted residual factors for all reflections included in the refinement	0.0602
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
179420 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/17.	4331766.cif
97870	2014-01-29	cif/ Adding structures of 4331766 via cif-deposit CGI script.	4331766.cif