Crystallography Open Database

Information card for entry 4126786

Preview

Coordinates	4126786.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tetrabutylammonium thorium hexanitrate
Formula	C32 H72 N8 O18 Th
Calculated formula	C32 H72 N8 O18 Th
SMILES	C(CCC)[N+](CCCC)(CCCC)CCCC.N1(=[O][Th]23456(O1)(ON(=O)=[O]2)(ON(=O)=[O]5)([O]=N(=O)O3)(ON(=O)=[O]4)ON(=O)=[O]6)=O.C(CCC)[N+](CCCC)(CCCC)CCCC
Title of publication	Influence of Counter-Cation Hydration Enthalpies on the Formation of Molecular Complexes: A Thorium-Nitrate Example.
Authors of publication	Jin, Geng Bang; Lin, Jian; Estes, Shanna L.; Skanthakumar, Suntharalingam; Soderholm, Lynda
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	10.466 ± 0.0005 Å
b	19.18 ± 0.0009 Å
c	11.7254 ± 0.0006 Å
α	90°
β	93.3857 ± 0.0007°
γ	90°
Cell volume	2349.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0249
Residual factor for significantly intense reflections	0.0155
Weighted residual factors for significantly intense reflections	0.0327
Weighted residual factors for all reflections included in the refinement	0.0355
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
203795 (current)	2017-11-30	cif/ Adding structures of 4126784, 4126785, 4126786 via cif-deposit CGI script.	4126786.cif