Crystallography Open Database

Information card for entry 4087177

Preview

Coordinates	4087177.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H38 I N2 U
Calculated formula	C30 H38 I N2 U
SMILES	[U]123456789([n]%10ccccc%10c%10[n]1cccc%10)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C.[I-]
Title of publication	Small-Molecule Activation Mediated by a Uranium Bipyridyl Metallocene
Authors of publication	Zhang, Lei; Zhang, Congcong; Hou, Guohua; Zi, Guofu; Walter, Marc D.
Journal of publication	Organometallics
Year of publication	2017
a	10.55171 ± 0.00009 Å
b	14.42242 ± 0.00014 Å
c	18.30773 ± 0.00016 Å
α	90°
β	90.3949 ± 0.0008°
γ	90°
Cell volume	2786.03 ± 0.04 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
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	0.0305
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.067
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
194171 (current)	2017-03-11	cif/ Adding structures of 4087175, 4087176, 4087177 via cif-deposit CGI script.	4087177.cif