Crystallography Open Database

Information card for entry 4348358

Preview

Coordinates	4348358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H25 Br3 Cl N3 O12 U2
Calculated formula	C36 H22 Br3 Cl N3 O12 U2
SMILES	O=[U]123(O[U]4(=O)(OC(=[O]4)c4ccc(Br)cc4)([O]=C(O2)c2ccc(Br)cc2)(=O)OC(=O)c2ccc(Br)cc2)([n]2c(c4[n]1c(c1[n]3cccc1)cc(Cl)c4)cccc2)=O.O
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	20.7962 ± 0.0008 Å
b	7.5283 ± 0.0006 Å
c	26.7408 ± 0.0011 Å
α	90°
β	106.168 ± 0.005°
γ	90°
Cell volume	4021 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0728
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0671
Weighted residual factors for all reflections included in the refinement	0.0769
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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.	4348358.cif