Crystallography Open Database

Information card for entry 7039241

Preview

Coordinates	7039241.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 N4 O6 U
Calculated formula	C16 H22 N4 O6 U
SMILES	CC(=[N]1\O[U]21(=O)(=O)([N](=C(\C)c1ccccn1)\O2)([OH]C)[OH]C)/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	7.5311 ± 0.0004 Å
b	8.3134 ± 0.0005 Å
c	9.0115 ± 0.0005 Å
α	71.652 ± 0.002°
β	66.613 ± 0.002°
γ	66.9 ± 0.002°
Cell volume	467.8 ± 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	0.0135
Residual factor for significantly intense reflections	0.0135
Weighted residual factors for significantly intense reflections	0.0323
Weighted residual factors for all reflections included in the refinement	0.0323
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
185307 (current)	2016-08-07	cif/ Updating files of 7039239, 7039240, 7039241, 7039242 Original log message: Adding full bibliography for 7039239--7039242.cif.	7039241.cif
182875	2016-05-11	cif/ Adding structures of 7039239, 7039240, 7039241, 7039242 via cif-deposit CGI script.	7039241.cif