Crystallography Open Database

Information card for entry 1540533

Preview

Coordinates	1540533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 N4 O6 U
Calculated formula	C16 H22 N4 O6 U
SMILES	[U]12(=O)(=O)(O[N]1=C(N)c1ccccc1)(O[N]2=C(N)c1ccccc1)([OH]C)[OH]C
Title of publication	XAFS investigation of polyamidoxime-bound uranyl contests the paradigm from small molecule studies
Authors of publication	Abney, C. W.; Mayes, R. T.; Piechowicz, M.; Lin, Z.; Bryantsev, V. S.; Veith, G. M.; Dai, S.; Lin, W.
Journal of publication	Energy Environ. Sci.
Year of publication	2016
Journal volume	9
Journal issue	2
Pages of publication	448
a	10.4376 ± 0.0008 Å
b	5.7148 ± 0.0004 Å
c	15.9916 ± 0.0011 Å
α	90°
β	102.543 ± 0.002°
γ	90°
Cell volume	931.11 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0613
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0485
Weighted residual factors for all reflections included in the refinement	0.055
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
177877 (current)	2016-03-05	cif/ Updating files of 1540533 Original log message: Adding full bibliography for 1540533.cif.	1540533.cif
170301	2015-11-14	cif/ Adding structures of 1540533 via cif-deposit CGI script.	1540533.cif