Crystallography Open Database

Information card for entry 4336077

Preview

Coordinates	4336077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H40 O8 P4 S8 Th
Calculated formula	C32 H40 O8 P4 S8 Th
SMILES	[Th]1234([S]=P(S3)(c3ccc(cc3)OC)OC)([S]=P(S2)(c2ccc(cc2)OC)OC)([S]=P(S1)(c1ccc(cc1)OC)OC)[S]=P(S4)(c1ccc(cc1)OC)OC
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	16.4771 ± 0.0014 Å
b	15.8152 ± 0.0014 Å
c	18.3267 ± 0.0016 Å
α	90°
β	112.779 ± 0.001°
γ	90°
Cell volume	4403.2 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0591
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1146
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
179463 (current)	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.	4336077.cif
102047	2014-02-19	cif/ Adding structures of 4336077 via cif-deposit CGI script.	4336077.cif