Crystallography Open Database

Information card for entry 1512877

Preview

Coordinates	1512877.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H98 N4 O6 U
Calculated formula	C64 H98 N4 O6 U
SMILES	[U]12(=O)(=O)(Oc3c(cc(cc3C[NH+](Cc3cc(cc(c3O1)C)C(C)(C)C)CCCCCC)C(C)(C)C)C)Oc1c(cc(cc1C[NH+](Cc1cc(cc(c1O2)C)C(C)(C)C)CCCCCC)C(C)(C)C)C.N#CC.N#CC
Title of publication	Aminoalkylbis(phenolate) [O,N,O] donor ligands for uranyl(VI) ion coordination: Syntheses, structures, and extraction studies
Authors of publication	Harri Sopo; Kamal Goljahanpoor; Reijo Sillanpää
Journal of publication	Polyhedron
Year of publication	2007
Journal volume	26
Journal issue	13
Pages of publication	3397 - 3408
a	9.4071 ± 0.0002 Å
b	11.7023 ± 0.0002 Å
c	15.3342 ± 0.0004 Å
α	100.565 ± 0.001°
β	105.633 ± 0.001°
γ	95.305 ± 0.002°
Cell volume	1580.01 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.0833
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512877.cif
91029	2013-11-29	cif/ Adding structures of 1512875, 1512876, 1512877, 1512878 via cif-deposit CGI script.	1512877.cif