Crystallography Open Database

Information card for entry 4329799

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Coordinates	4329799.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	thorium oxysulfide
Chemical name	thorium(IV) oxide sulfide
Formula	O S Th
Calculated formula	O S Th
SMILES	[Th+4].[S-2].[O-2]
Title of publication	Single-Crystal Structures, Optical Absorptions, and Electronic Distributions of Thorium Oxychalcogenides ThOQ (Q = S, Se, Te)
Authors of publication	Lukasz A. Koscielski; Emilie Ringe; Richard P. Van Duyne; Donald E. Ellis; James A. Ibers
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	8112 - 8118
a	3.958 ± 0.0002 Å
b	3.958 ± 0.0002 Å
c	6.7468 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	105.694 ± 0.009 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	129
Hermann-Mauguin space group symbol	P 4/n m m :2
Hall space group symbol	-P 4a 2a
Residual factor for all reflections	0.0134
Residual factor for significantly intense reflections	0.0134
Weighted residual factors for significantly intense reflections	0.0298
Weighted residual factors for all reflections included in the refinement	0.0298
Goodness-of-fit parameter for all reflections included in the refinement	1.781
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
179400 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/97.	4329799.cif
79040	2013-04-04	cif/ Adding structures of 4329799 via cif-deposit CGI script.	4329799.cif