Crystallography Open Database

Information card for entry 1549790

Preview

Coordinates	1549790.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C99 H99 Fe3 I2 N17 O10 U2
Calculated formula	C99 H99 Fe3 I2 N17 O10 U2
SMILES	[U]12345(O[Fe]6(Oc7ccccc7C=[N]6CC[N]4(CC[N]3=Cc3ccccc3O2)CC[N]5=Cc2ccccc2O1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1)O[Fe](O[U]12345Oc6ccccc6C=[N]3CC[N]4(CC[N]5=Cc3ccccc3O1)CC[N]1[Fe](O2)(Oc2c(C=1)cccc2)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1.[I-].[I-]
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	13.7743 ± 0.0003 Å
b	21.1783 ± 0.0004 Å
c	24.452 ± 0.0005 Å
α	99.7615 ± 0.0017°
β	95.7326 ± 0.0016°
γ	98.8026 ± 0.0016°
Cell volume	6888.7 ± 0.3 Å³
Cell temperature	140 ± 0.1 K
Ambient diffraction temperature	140 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1438
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1549790.cif
209700	2018-08-15	cif/ Adding structures of 1549786, 1549787, 1549788, 1549789, 1549790, 1549791, 1549792 via cif-deposit CGI script.	1549790.cif