Crystallography Open Database

Information card for entry 4109221

Preview

Coordinates	4109221.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound X
Formula	C42 H37 Br N4 O6 U
Calculated formula	C42 H37 Br N4 O6 U
SMILES	c12c(cccc1)[N]1=Cc3c(c(ccc3)OCc3ccccc3)O[U]31([N]2=Cc1c(c(ccc1)OCc1ccccc1)O3)(=O)(=O)Br.c1cccc[n+]1C.N#CC
Title of publication	Ion Pair Recognition of Quaternary Ammonium and Iminium Salts by Uranyl-Salophen Compounds in Solution and in the Solid State
Authors of publication	Massimo Cametti; Maija Nissinen; Antonella Dalla Cort; Luigi Mandolini; Kari Rissanen
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	3641 - 3648
a	35.56 ± 0.001 Å
b	9.6555 ± 0.0003 Å
c	24.1012 ± 0.0008 Å
α	90°
β	112.397 ± 0.002°
γ	90°
Cell volume	7650.9 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1126
Residual factor for significantly intense reflections	0.0729
Weighted residual factors for significantly intense reflections	0.1458
Weighted residual factors for all reflections included in the refinement	0.1606
Goodness-of-fit parameter for all reflections included in the refinement	1.143
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178838 (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 4/10/92.	4109221.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109221.cif
57976	2012-05-23	cif/ Adding structures of 4109221 via cif-deposit CGI script.	4109221.cif