Crystallography Open Database

Information card for entry 1512868

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Structure parameters

Formula	C42 H56 N2 O8 U
Calculated formula	C42 H56 N2 O8 U
SMILES	[U]12(=O)(Oc3c(C[NH+](Cc4c(O1)c(cc(c4)C)C)CCCO)cc(cc3C)C)(=O)Oc1c(cc(cc1C[NH+](Cc1cc(cc(c1O2)C)C)CCCO)C)C
Title of publication	Uranyl ion complexes with aminoalcoholbis(phenolate) [O,N,O,O′] donor ligands
Authors of publication	Harri Sopo; Jukka Sviili; Arto Valkonen; Reijo Sillanpää
Journal of publication	Polyhedron
Year of publication	2006
Journal volume	25
Journal issue	5
Pages of publication	1223 - 1232
a	8.795 ± 0.0001 Å
b	20.8201 ± 0.0004 Å
c	10.9669 ± 0.0002 Å
α	90°
β	99.156 ± 0.001°
γ	90°
Cell volume	1982.59 ± 0.06 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/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0654
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0602
Weighted residual factors for all reflections included in the refinement	0.0675
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	1512868.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.	1512868.cif
91027	2013-11-29	cif/ Adding structures of 1512865, 1512866, 1512867, 1512868, 1512869 via cif-deposit CGI script.	1512868.cif