Crystallography Open Database

Information card for entry 4126783

Preview

Coordinates	4126783.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	potassium thorium hexanitrate hydrate
Formula	H9 K3 N10 O33 Th
Calculated formula	H9 K3 N10 O33 Th
SMILES	[K+].[O-]N(=O)=O.N1(=[O][Th]23456(O1)([O]=N(=O)O2)(ON(=[O]3)=O)(ON(=[O]4)=O)([O]=N(=O)O5)[O]=N(=O)O6)=O.N(=O)(=O)O.O.[K+].[K+].N(=O)(=O)O.N(=O)(=O)O.O.O
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	15.6745 ± 0.0004 Å
b	15.6745 ± 0.0004 Å
c	19.1893 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	4082.98 ± 0.17 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	101 ± 2 K
Number of distinct elements	5
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0093
Residual factor for significantly intense reflections	0.0092
Weighted residual factors for significantly intense reflections	0.0247
Weighted residual factors for all reflections included in the refinement	0.0248
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
203794 (current)	2017-11-30	cif/ Adding structures of 4126780, 4126781, 4126782, 4126783 via cif-deposit CGI script.	4126783.cif