Crystallography Open Database

Information card for entry 1512878

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Structure parameters

Formula	C60 H88 N2 O6 U
Calculated formula	C60 H88 N2 O6 U
SMILES	[U]12(=O)(Oc3c(cc(cc3C[NH+](Cc3cc(cc(c3O1)C)C(C)(C)C)C1CCCCC1)C(C)(C)C)C)(=O)Oc1c(cc(cc1C[NH+](Cc1cc(cc(c1O2)C)C(C)(C)C)C1CCCCC1)C(C)(C)C)C
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	9.9942 ± 0.0002 Å
b	25.7977 ± 0.0005 Å
c	10.8009 ± 0.0003 Å
α	90°
β	98.197 ± 0.001°
γ	90°
Cell volume	2756.32 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0764
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0712
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1512878.cif
176729	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.	1512878.cif
91029	2013-11-29	cif/ Adding structures of 1512875, 1512876, 1512877, 1512878 via cif-deposit CGI script.	1512878.cif