Crystallography Open Database

Information card for entry 1513623

Preview

Coordinates	1513623.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H36 Cl2 N2 Th
Calculated formula	C32 H36 Cl2 N2 Th
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%13cc(C1(C)C)ccc%13)(C)C)[n]8[Th]34579%10%11%12([n]26)(Cl)Cl
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	10.165 ± 0.0002 Å
b	15.515 ± 0.0004 Å
c	18.2424 ± 0.0004 Å
α	90°
β	91.134 ± 0.002°
γ	90°
Cell volume	2876.44 ± 0.11 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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	0.0264
Residual factor for significantly intense reflections	0.0206
Weighted residual factors for significantly intense reflections	0.0374
Weighted residual factors for all reflections included in the refinement	0.0389
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	1513623.cif
105090	2014-03-11	cif/ Adding structures of 1513623, 1513624, 1513625, 1513626, 1513627, 1513628, 1513629 via cif-deposit CGI script.	1513623.cif