Crystallography Open Database

Information card for entry 4349549

Preview

Coordinates	4349549.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H17 I4 N3 O6 U
Calculated formula	C29 H17 I4 N3 O6 U
SMILES	[U]12(=O)(=O)(OC(=O)c3cc(I)ccc3I)([n]3c(cccc3)c3[n]2c(ccc3)c2[n]1cccc2)OC(=O)c1cc(I)ccc1I
Title of publication	Harnessing uranyl oxo atoms via halogen bonding interactions in molecular uranyl materials featuring 2,5-diiodobenzoic acid and N-donor capping ligands
Authors of publication	Carter, Korey P.; Kalaj, Mark; Cahill, Christopher L.
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	1
Pages of publication	65
a	14.7607 ± 0.0009 Å
b	16.8925 ± 0.001 Å
c	13.3636 ± 0.0008 Å
α	90°
β	104.521 ± 0.011°
γ	90°
Cell volume	3225.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0719
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation probe	x-ray
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
234873 (current)	2019-11-23	cif/ Adding structures of 4349546, 4349547, 4349548, 4349549, 4349550, 4349551 via cif-deposit CGI script.	4349549.cif