Crystallography Open Database

Information card for entry 4130239

Preview

Coordinates	4130239.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H51 N3 U
Calculated formula	C30 H51 N3 U
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[U]167892345([c]2([c]1([c]6([c]7([c]82C)C)C)C)C)N(C(C)C)C(=NC(C)C)N9C(C)C)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	11.055 ± 0.004 Å
b	15.371 ± 0.006 Å
c	17.245 ± 0.007 Å
α	90°
β	90.119 ± 0.007°
γ	90°
Cell volume	2930 ± 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	0.052
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0685
Weighted residual factors for all reflections included in the refinement	0.0742
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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.	4130239.cif