Crystallography Open Database

Information card for entry 4345339

Preview

Coordinates	4345339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H51 B2 N13 U
Calculated formula	C37 H51 B2 N13 U
SMILES	Cc1cc(C)[n]2n1[BH]1n3c(C)cc(C)[n]3[U]342([n]2c(cc(C)n12)C)([n]1c(cc(C)n1[BH](n1c(C)cc(C)[n]31)n1c(C)cc(C)[n]41)C)=Nc1ccc(cc1)C
Title of publication	[2π+2π] Cycloaddition of Isocyanates to Uranium(IV) Imido Complexes for the Synthesis of U(IV) κ(2)-Ureato Compounds.
Authors of publication	Tatebe, Caleb J.; Zeller, Matthias; Bart, Suzanne C.
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	4
Pages of publication	1956 - 1965
a	11.0487 ± 0.0006 Å
b	13.1053 ± 0.0007 Å
c	14.2827 ± 0.0007 Å
α	87.04 ± 0.005°
β	77.226 ± 0.004°
γ	84.309 ± 0.005°
Cell volume	2006.02 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0678
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.177
Weighted residual factors for all reflections included in the refinement	0.1842
Goodness-of-fit parameter for all reflections included in the refinement	1.195
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
192894 (current)	2017-03-04	cif/ Adding structures of 4345339 via cif-deposit CGI script.	4345339.cif