Crystallography Open Database

Information card for entry 4335342

Preview

Coordinates	4335342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18.5 H19 Cu N4 O10.5 U
Calculated formula	C18.5 H19 Cu N4 O10.5 U
SMILES	[U]123([O]4[Cu]56[O]1c1ccccc1C=[N]5CCC[N]6=Cc1ccccc14)(ON(=[O]2)=O)(=O)(ON(=[O]3)=O)=O.C(=O)(C)C
Title of publication	Use of Metalloligands [CuL] (H2L = Salen Type Di-Schiff Bases) in the Formation of Heterobimetallic Copper(II)-Uranyl Complexes: Photophysical Investigations, Structural Variations, and Theoretical Calculations
Authors of publication	Soumavo Ghosh; Saptarshi Biswas; Antonio Bauzá; Miquel Barceló-Oliver; Antonio Frontera; Ashutosh Ghosh
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	7508 - 7523
a	18.635 ± 0.005 Å
b	25.264 ± 0.005 Å
c	24.446 ± 0.005 Å
α	90°
β	125.88 ± 0.013°
γ	90°
Cell volume	9325 ± 4 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1179
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1585
Weighted residual factors for all reflections included in the refinement	0.1858
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
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
179456 (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 4/33/53.	4335342.cif
176810	2016-02-21	cif/4 Fixing Z values and formulae	4335342.cif
101268	2014-02-11	cif/ Adding structures of 4335342 via cif-deposit CGI script.	4335342.cif