Crystallography Open Database

Information card for entry 4109321

Preview

Coordinates	4109321.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H44 F2 N2 Th
Calculated formula	C36 H44 F2 N2 Th
SMILES	[Th]12345678(N=C(C)c9ccccc9F)(N=C(C)c9ccccc9F)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C
Title of publication	Systematic Studies of Early Actinide Complexes: Thorium(IV) Fluoroketimides
Authors of publication	Eric J. Schelter; Ping Yang; Brian L. Scott; Ryan E. Da Re; Kimberly C. Jantunen; Richard L. Martin; P. Jeffrey Hay; David E. Morris; Jaqueline L. Kiplinger
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	5139 - 5152
a	10.18 ± 0.005 Å
b	17.88 ± 0.008 Å
c	18.364 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	3343 ± 3 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0757
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
178839 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/93.	4109321.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109321.cif
58087	2012-05-25	cif/ Adding structures of 4109321 via cif-deposit CGI script.	4109321.cif