Crystallography Open Database

Information card for entry 4349551

Preview

Coordinates	4349551.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H14 Br4 N2 O6 U
Calculated formula	C24 H14 Br4 N2 O6 U
SMILES	[U]123([O]=C(O2)c2cc(Br)cc(Br)c2)(=O)(=O)([O]=C(O1)c1cc(Br)cc(Br)c1)[n]1c(c2[n]3cccc2)cccc1
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	10.0684 ± 0.0018 Å
b	11.644 ± 0.002 Å
c	12.261 ± 0.002 Å
α	91.165 ± 0.003°
β	113.983 ± 0.002°
γ	90.21 ± 0.003°
Cell volume	1313 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.054
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	4349551.cif