Crystallography Open Database

Information card for entry 1549789

Preview

Coordinates	1549789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H99 K2 N8 O17 U
Calculated formula	C63 H99 K2 N8 O17 U
SMILES	[U]1234(Oc5ccccc5C=[N]2CC[N]3(CC[N]4=Cc2ccccc2O1)CC/N=C/c1c([O-])cccc1)(=[O][K]1234567[O]8CC[N]97CC[O]2CC[O]3CC[N]6(CC[O]1CC8)CC[O]5CC[O]4CC9)=O.[K]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9
Title of publication	The effect of iron binding on uranyl(v) stability.
Authors of publication	Faizova, Radmila; White, Sarah; Scopelliti, Rosario; Mazzanti, Marinella
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	38
Pages of publication	7520 - 7527
a	12.542 ± 0.006 Å
b	13.779 ± 0.01 Å
c	23.86 ± 0.03 Å
α	81.55 ± 0.06°
β	78.59 ± 0.05°
γ	86.58 ± 0.04°
Cell volume	3996 ± 6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1506
Residual factor for significantly intense reflections	0.1088
Weighted residual factors for significantly intense reflections	0.2739
Weighted residual factors for all reflections included in the refinement	0.3156
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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
228860 (current)	2019-11-17	cif/ Updating files of 1549786, 1549787, 1549788, 1549789, 1549790, 1549791, 1549792 Original log message: Adding full bibliography for 1549786--1549792.cif.	1549789.cif
209700	2018-08-15	cif/ Adding structures of 1549786, 1549787, 1549788, 1549789, 1549790, 1549791, 1549792 via cif-deposit CGI script.	1549789.cif