Crystallography Open Database

Information card for entry 4118213

Preview

Coordinates	4118213.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H19 F12 N O3 W
Calculated formula	C23 H19 F12 N O3 W
SMILES	[W]12(OC(c3c(N2c2c(C(O1)(C(F)(F)F)C(F)(F)F)cc(cc2)C)ccc(c3)C)(C(F)(F)F)C(F)(F)F)(=O)CCC
Title of publication	A New ONO3-Trianionic Pincer-Type Ligand for Generating Highly Nucleophilic Metal-Carbon Multiple Bonds
Authors of publication	Matthew E. O'Reilly; Ion Ghiviriga; Khalil A. Abboud; Adam S. Veige
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	11185 - 11195
a	12.0588 ± 0.0006 Å
b	16.9746 ± 0.0009 Å
c	13.2038 ± 0.0007 Å
α	90°
β	112.895 ± 0.001°
γ	90°
Cell volume	2489.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.03
Residual factor for significantly intense reflections	0.0187
Weighted residual factors for significantly intense reflections	0.0338
Weighted residual factors for all reflections included in the refinement	0.0352
Goodness-of-fit parameter for all reflections included in the refinement	0.901
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
178953 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/82.	4118213.cif
75736	2013-03-13	cif/ Adding structures of 4118213 via cif-deposit CGI script.	4118213.cif