Crystallography Open Database

Information card for entry 4126789

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Structure parameters

Common name	ammonium thorium pentanitrate hydrate
Formula	H14 N6 O20 Th
Calculated formula	H14 N6 O20 Th
SMILES	[Th]12345([O]=N(=O)O1)([O]=N(=O)O3)([O]=N(=O)O2)([O]=N(=O)O4)([O]=N(=O)O5)([OH2])[OH2].[NH4+].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	14.6636 ± 0.0005 Å
b	16.3759 ± 0.0006 Å
c	14.9374 ± 0.0006 Å
α	90°
β	107.749 ± 0.0005°
γ	90°
Cell volume	3416.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0326
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0401
Weighted residual factors for all reflections included in the refinement	0.042
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4126789.cif
203796	2017-11-30	cif/ Adding structures of 4126787, 4126788, 4126789, 4126790 via cif-deposit CGI script.	4126789.cif