Crystallography Open Database

Information card for entry 4133542

Preview

Coordinates	4133542.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H114 I N2 U
Calculated formula	C78 H114 I N2 U
SMILES	I[U](Nc1c(c2c(C(C)C)cc(C(C)C)cc2C(C)C)cccc1c1c(C(C)C)cc(cc1C(C)C)C(C)C)Nc1c(cccc1c1c(cc(C(C)C)cc1C(C)C)C(C)C)c1c(cc(C(C)C)cc1C(C)C)C(C)C.CCCCCC
Title of publication	Synthesis and Characterization of a Neutral U(II) Arene Sandwich Complex.
Authors of publication	Billow, Brennan S.; Livesay, Brooke N.; Mokhtarzadeh, Charles C.; McCracken, John; Shores, Matthew P.; Boncella, James M.; Odom, Aaron L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	50
Pages of publication	17369 - 17373
a	13.3008 ± 0.0015 Å
b	15.0013 ± 0.0017 Å
c	36.19 ± 0.004 Å
α	90°
β	94.323 ± 0.001°
γ	90°
Cell volume	7200.4 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
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	0.0464
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.0813
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
243299 (current)	2019-11-26	cif/ Adding structures of 4133539, 4133540, 4133541, 4133542 via cif-deposit CGI script.	4133542.cif