Crystallography Open Database

Information card for entry 4113654

Preview

Coordinates	4113654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H92 N6 O3 U
Calculated formula	C57 H92 N6 O3 U
SMILES	[U]12345(Oc6c(cc(cc6C[N]63CC[N]4(CC[N]5(CC6)Cc3c(O2)c(cc(c3)C(C)(C)C)C(C)(C)C)Cc2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)N=N#N.CCCCCC
Title of publication	Uranium Tris-aryloxide Derivatives Supported by Triazacyclononane: Engendering a Reactive Uranium(III) Center with a Single Pocket for Reactivity
Authors of publication	Ingrid Castro-Rodriguez; Kristian Olsen; Peter Gantzel; Karsten Meyer
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	4565 - 4571
a	14.563 ± 0.005 Å
b	19.866 ± 0.007 Å
c	24.082 ± 0.008 Å
α	90°
β	100.187 ± 0.005°
γ	90°
Cell volume	6857 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1117
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1525
Weighted residual factors for all reflections included in the refinement	0.1734
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
178907 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/36.	4113654.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113654.cif
66920	2012-09-17	cif/ Adding structures of 4113654 via cif-deposit CGI script.	4113654.cif