Crystallography Open Database

Information card for entry 4347704

Preview

Coordinates	4347704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H36 N8 U
Calculated formula	C24 H36 N8 U
SMILES	[U]123456789%10(n%11[n]1nnc%11C)(n1[n]2nnc1C)([c]1([c]9([c]3([c]4([c]51C)C)C)C)C)[c]1([c]6([c]7([c]%10([c]81C)C)C)C)C
Title of publication	Synthesis, Characterization, and Density Functional Theory Analysis of Uranium and Thorium Complexes Containing Nitrogen-Rich 5-Methyltetrazolate Ligands.
Authors of publication	Browne, Kevin P.; Maerzke, Katie A.; Travia, Nicholas E.; Morris, David E.; Scott, Brian L.; Henson, Neil J.; Yang, Ping; Kiplinger, Jaqueline L.; Veauthier, Jacqueline M.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	10
Pages of publication	4941 - 4950
a	35.226 ± 0.005 Å
b	10.8224 ± 0.0014 Å
c	15.09 ± 0.002 Å
α	90°
β	115.12 ± 0.003°
γ	90°
Cell volume	5208.7 ± 1.2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0359
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0664
Weighted residual factors for all reflections included in the refinement	0.0818
Goodness-of-fit parameter for all reflections included in the refinement	1.15
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
232454 (current)	2019-11-23	cif/ Adding structures of 4347704 via cif-deposit CGI script.	4347704.cif