Crystallography Open Database

Information card for entry 4348357

Preview

Coordinates	4348357.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H20 Br6 Cl N3 O11 U2
Calculated formula	C36 H19 Br6 Cl N3 O11 U2
SMILES	[U]123(=O)(=O)(O[U]4([O]=C(O4)c4cc(Br)cc(Br)c4)(=O)(=O)([O]=C(O1)c1cc(Br)cc(Br)c1)OC(=O)c1cc(Br)cc(Br)c1)[n]1c(c4[n]3c(cc(Cl)c4)c3[n]2cccc3)cccc1
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	18.8629 ± 0.0013 Å
b	8.6591 ± 0.0006 Å
c	26.9328 ± 0.0019 Å
α	90°
β	107.231 ± 0.003°
γ	90°
Cell volume	4201.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0678
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0628
Weighted residual factors for all reflections included in the refinement	0.0715
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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.	4348357.cif