Crystallography Open Database

Information card for entry 4335541

Preview

Coordinates	4335541.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C112 H164 Cl8 N4 O12 U2
Calculated formula	C112 H164 Cl8 N4 O12 U2
SMILES	O=[U]123(=O)Oc4c(cc(cc4C[NH+](Cc4cc(cc(c4O1)C)C(C)(C)C)CCCCCC[NH+]1Cc4c(O[U]5(=O)(=O)(Oc6c(cc(cc6C[NH+](Cc6cc(cc(c6O5)C)C(C)(C)C)CCCCCC[NH+](Cc5c(O2)c(cc(c5)C(C)(C)C)C)Cc2cc(cc(c2O3)C)C(C)(C)C)C(C)(C)C)C)Oc2c(C1)cc(cc2C)C(C)(C)C)c(cc(c4)C(C)(C)C)C)C(C)(C)C)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
Title of publication	Uranyl Complexes of Alkyl-Bridged Ditopic Diaminotetraphenol Ligands and Their Use as Uranyl Ion Extractors
Authors of publication	Antti Riisiö; Ari Väisänen; Reijo Sillanpää
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	8591 - 8600
a	13.4717 ± 0.0003 Å
b	15.1909 ± 0.0003 Å
c	15.4542 ± 0.0003 Å
α	103.187 ± 0.001°
β	107.466 ± 0.001°
γ	91.574 ± 0.001°
Cell volume	2921.58 ± 0.11 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0515
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
179458 (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 4/33/55.	4335541.cif
101474	2014-02-14	cif/ Adding structures of 4335541 via cif-deposit CGI script.	4335541.cif