Crystallography Open Database

Information card for entry 1513629

Preview

Coordinates	1513629.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	U2I4L
Formula	C32 H36 I4 N2 U2
Calculated formula	C32 H36 I4 N2 U2
SMILES	[U]12345(I)(I)[n]67[U]89%10%11(I)(I)[n]1%12[c]18[cH]9[cH]%10[c]%11%12C(C)(C)c8cc(C([c]62[cH]3[cH]4[c]75C(c2cccc(c2)C1(C)C)(C)C)(C)C)ccc8
Title of publication	Switchable π-coordination and C‒H metallation in small-cavity macrocyclic uranium and thorium complexes
Authors of publication	Arnold, Polly L.; Farnaby, Joy H.; White, Rebecca C.; Kaltsoyannis, Nikolas; Gardiner, Michael G.; Love, Jason B.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	2
Pages of publication	756
a	31.0498 ± 0.0007 Å
b	11.5475 ± 0.0002 Å
c	10.1812 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3650.44 ± 0.13 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0746
Goodness-of-fit parameter for all reflections included in the refinement	1.153
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513629.cif
105090	2014-03-11	cif/ Adding structures of 1513623, 1513624, 1513625, 1513626, 1513627, 1513628, 1513629 via cif-deposit CGI script.	1513629.cif