Crystallography Open Database

Information card for entry 4336079

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Structure parameters

Formula	C52 H48 O P4 S4 Se4 Th
Calculated formula	C52 H48 O P4 S4 Se4 Th
Title of publication	Systematic Investigation of Thorium(IV)- and Uranium(IV)-Ligand Bonding in Dithiophosphonate, Thioselenophosphinate, and Diselenophosphonate Complexes
Authors of publication	Andrew C. Behrle; Charles L. Barnes; Nikolas Kaltsoyannis; Justin R. Walensky
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	10623 - 10631
a	11.0735 ± 0.0012 Å
b	13.4793 ± 0.0015 Å
c	18.856 ± 0.002 Å
α	94.908 ± 0.001°
β	94.725 ± 0.001°
γ	97.061 ± 0.001°
Cell volume	2770.6 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	0.923
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4336079.cif
179463	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/60.	4336079.cif
102049	2014-02-19	cif/ Adding structures of 4336079 via cif-deposit CGI script.	4336079.cif