Crystallography Open Database

Information card for entry 1513624

Preview

Coordinates	1513624.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H36 I2 N2 U
Calculated formula	C32 H36 I2 N2 U
SMILES	[c]123[cH]4[cH]5[c]67C(C)(C)c8cc(ccc8)C(C)(C)[c]89[cH]%10[cH]%11[c]%12(C(C)(C)c%13cc(ccc%13)C1(C)C)[n]8[U]34579%10%11%12([n]26)(I)I
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	10.6471 ± 0.0001 Å
b	22.5946 ± 0.0002 Å
c	12.5757 ± 0.0001 Å
α	90°
β	95.444 ± 0.001°
γ	90°
Cell volume	3011.65 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.039
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1513624.cif
105090	2014-03-11	cif/ Adding structures of 1513623, 1513624, 1513625, 1513626, 1513627, 1513628, 1513629 via cif-deposit CGI script.	1513624.cif