Crystallography Open Database

Information card for entry 4348356

Preview

Coordinates	4348356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H18 Br2 Cl N3 O6 U
Calculated formula	C29 H18 Br2 Cl N3 O6 U
SMILES	[U]12(=O)(=O)(OC(=O)c3ccc(Br)cc3)([n]3c(c4[n]2c(c2[n]1cccc2)cc(Cl)c4)cccc3)OC(=O)c1ccc(Br)cc1
Title of publication	Combining coordination and supramolecular chemistry to explore uranyl assembly in the solid state
Authors of publication	Carter, Korey P.; Cahill, Christopher L.
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	2
Pages of publication	141
a	8.994 ± 0.0003 Å
b	10.4251 ± 0.0004 Å
c	16.3687 ± 0.0006 Å
α	104.094 ± 0.002°
β	94.879 ± 0.002°
γ	96.417 ± 0.003°
Cell volume	1469.19 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0661
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
232884 (current)	2019-11-23	cif/ Adding structures of 4348347, 4348348, 4348349, 4348350, 4348351, 4348352, 4348353, 4348354, 4348355, 4348356, 4348357, 4348358 via cif-deposit CGI script.	4348356.cif