Crystallography Open Database

Information card for entry 4109322

Preview

Coordinates	4109322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H42 F4 N2 Th
Calculated formula	C36 H42 F4 N2 Th
SMILES	[Th]12345678(N=C(c9cc(F)cc(F)c9)C)(N=C(c9cc(F)cc(F)c9)C)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)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	15.568 ± 0.002 Å
b	11.3893 ± 0.0017 Å
c	18.841 ± 0.003 Å
α	90°
β	90.668 ± 0.003°
γ	90°
Cell volume	3340.4 ± 0.8 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0806
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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.	4109322.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109322.cif
58088	2012-05-25	cif/ Adding structures of 4109322 via cif-deposit CGI script.	4109322.cif