Crystallography Open Database

Information card for entry 7039240

Preview

Coordinates	7039240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H52 N10 O22 U3
Calculated formula	C34 H52 N10 O22 U3
SMILES	C(=[N]1\O[U]21(=O)([O]=N(=O)O2)([OH]C)(=O)[OH]C)(c1ncccc1)\C.[U]12(=O)([N](=C(C)\c3ccccn3)/O1)([N](=C(\C)c1ccccn1)\O2)([OH]C)([OH]C)=O.CC(=[N]1\O[U]21(=O)(ON(=[O]2)=O)([OH]C)([OH]C)=O)/c1ccccn1
Title of publication	Binding of oxime group to uranyl ion.
Authors of publication	Tsantis, Sokratis T.; Zagoraiou, Eirini; Savvidou, Aikaterini; Raptopoulou, Catherine P.; Psycharis, Vassilis; Szyrwiel, Lukasz; Hołyńska, Małgorzata; Perlepes, Spyros P.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	22
Pages of publication	9307 - 9319
a	8.5148 ± 0.0002 Å
b	10.3208 ± 0.0002 Å
c	14.439 ± 0.0003 Å
α	93.529 ± 0.001°
β	100.261 ± 0.001°
γ	95.394 ± 0.001°
Cell volume	1239.09 ± 0.05 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 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	0.0442
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185307 (current)	2016-08-07	cif/ Updating files of 7039239, 7039240, 7039241, 7039242 Original log message: Adding full bibliography for 7039239--7039242.cif.	7039240.cif
182875	2016-05-11	cif/ Adding structures of 7039239, 7039240, 7039241, 7039242 via cif-deposit CGI script.	7039240.cif