Crystallography Open Database

Information card for entry 4336078

Preview

Coordinates	4336078.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 O4 P4 Se8 Th
Calculated formula	C28 H32 O4 P4 Se8 Th
SMILES	c1(ccccc1)P1(OC)=[Se][Th]234([Se]1)([Se]=P(c1ccccc1)(OC)[Se]2)([Se]=P(c1ccccc1)(OC)[Se]3)[Se]=P(c1ccccc1)(OC)[Se]4
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	19.1065 ± 0.0004 Å
b	19.1065 ± 0.0004 Å
c	10.8977 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3978.3 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0248
Residual factor for significantly intense reflections	0.0238
Weighted residual factors for significantly intense reflections	0.0637
Weighted residual factors for all reflections included in the refinement	0.0653
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4336078.cif
102048	2014-02-19	cif/ Adding structures of 4336078 via cif-deposit CGI script.	4336078.cif