Crystallography Open Database

Information card for entry 4130236

Preview

Coordinates	4130236.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H52 N2 U
Calculated formula	C46 H52 N2 U
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[U]167892345([c]2([c]8([c]7([c]6([c]12C)C)C)C)C)N([C@@H]([C@@H](c1ccccc1)N9c1ccccc1)c1ccccc1)c1ccccc1)C)C)C)C.[c]12([c]3([c]4([c]5([c]1(C)[U]167892345([c]2([c]8([c]7([c]6([c]12C)C)C)C)C)N([C@H]([C@H](c1ccccc1)N9c1ccccc1)c1ccccc1)c1ccccc1)C)C)C)C
Title of publication	Influence of the 5f Orbitals on the Bonding and Reactivity in Organoactinides: Experimental and Computational Studies on a Uranium Metallacyclopropene.
Authors of publication	Zhang, Lei; Hou, Guohua; Zi, Guofu; Ding, Wanjian; Walter, Marc D.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	15
Pages of publication	5130 - 5142
a	10.067 ± 0.003 Å
b	13.204 ± 0.004 Å
c	15.629 ± 0.005 Å
α	91.041 ± 0.006°
β	93.523 ± 0.005°
γ	106.663 ± 0.005°
Cell volume	1985.1 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
240743 (current)	2019-11-25	cif/ Adding structures of 4130232, 4130233, 4130234, 4130235, 4130236, 4130237, 4130238, 4130239, 4130240, 4130241 via cif-deposit CGI script.	4130236.cif