Crystallography Open Database

Information card for entry 4117672

Preview

Coordinates	4117672.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	U(VI) Ph Ket
Formula	C73 H92 N6 U
Calculated formula	C74 H94 N6 U
SMILES	C(C(C)(C)C)(c1ccccc1)=N[U](N=C(C(C)(C)C)c1ccccc1)(N=C(C(C)(C)C)c1ccccc1)(N=C(C(C)(C)C)c1ccccc1)(N=C(c1ccccc1)C(C)(C)C)N=C(C(C)(C)C)c1ccccc1.Cc1ccc(C)cc1
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	14.2791 ± 0.0016 Å
b	11.9428 ± 0.0014 Å
c	19.064 ± 0.002 Å
α	90°
β	92.216 ± 0.002°
γ	90°
Cell volume	3248.6 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0622
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0626
Weighted residual factors for all reflections included in the refinement	0.0739
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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
178947 (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 4/11/76.	4117672.cif
74793	2013-03-03	cif/ Adding structures of 4117672 via cif-deposit CGI script.	4117672.cif