Crystallography Open Database

Information card for entry 4347807

Preview

Coordinates	4347807.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H40 N4 S4 Th
Calculated formula	C44 H40 N4 S4 Th
SMILES	c1(ccccc1)S[Th]([n]1ccccc1)([n]1ccccc1)(Sc1ccccc1)([n]1ccccc1)([n]1ccccc1)(Sc1ccccc1)Sc1ccccc1
Title of publication	Thorium Compounds with Bonds to Sulfur or Selenium: Synthesis, Structure, and Thermolysis.
Authors of publication	Rehe, David; Kornienko, Anna Y.; Emge, Thomas J.; Brennan, John G.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	14
Pages of publication	6961 - 6967
a	10.5686 ± 0.0005 Å
b	12.0162 ± 0.0006 Å
c	16.5583 ± 0.0008 Å
α	90°
β	100.986 ± 0.0009°
γ	90°
Cell volume	2064.28 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0573
Weighted residual factors for all reflections included in the refinement	0.0607
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
232514 (current)	2019-11-23	cif/ Adding structures of 4347807, 4347808, 4347809, 4347810 via cif-deposit CGI script.	4347807.cif