Crystallography Open Database

Information card for entry 4117670

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Structure parameters

Chemical name	U(V) tBu Ket
Formula	C45 H90 N5 U
Calculated formula	C45 H90 N5 U
SMILES	[U](N=C(C(C)(C)C)C(C)(C)C)(N=C(C(C)(C)C)C(C)(C)C)(N=C(C(C)(C)C)C(C)(C)C)(N=C(C(C)(C)C)C(C)(C)C)N=C(C(C)(C)C)C(C)(C)C
Title of publication	Probing the 5f Orbital Contribution to the Bonding in a U(V) Ketimide Complex
Authors of publication	Lani A. Seaman; Guang Wu; Norman Edelstein; Wayne W. Lukens; Nicola Magnani; Trevor W. Hayton
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	4931 - 4940
a	20.967 ± 0.003 Å
b	19.715 ± 0.003 Å
c	23.47 ± 0.003 Å
α	90°
β	90.215 ± 0.008°
γ	90°
Cell volume	9702 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0784
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4117670.cif
178947	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 4/11/76.	4117670.cif
74791	2013-03-03	cif/ Adding structures of 4117670 via cif-deposit CGI script.	4117670.cif