Crystallography Open Database

Information card for entry 1513626

Preview

Coordinates	1513626.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H52 K N3 Si2 Th
Calculated formula	C38 H52 K N3 Si2 Th
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	12.232 ± 0.005 Å
b	12.893 ± 0.005 Å
c	23.252 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	3667 ± 2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0636
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1628
Weighted residual factors for all reflections included in the refinement	0.1645
Goodness-of-fit parameter for all reflections included in the refinement	1.12
Diffraction radiation wavelength	1.5418 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.	1513626.cif
105090	2014-03-11	cif/ Adding structures of 1513623, 1513624, 1513625, 1513626, 1513627, 1513628, 1513629 via cif-deposit CGI script.	1513626.cif