Crystallography Open Database

Information card for entry 4109863

Preview

Coordinates	4109863.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 Cl2 N O5 W
Calculated formula	C18 H17 Cl2 N O5 W
SMILES	[W]123(C#[O])(N=C1c1c(Cl)cccc1Cl)(OC(=CC(=[O]2)C)C)[O]=C(C=C(O3)C)C
Title of publication	Tungsten(II) Monocarbonyl Bis(acetylacetonate): A Fourteen-Electron Docking Site for η2Four-Electron Donor Ligands
Authors of publication	Andrew B. Jackson; Cynthia K. Schauer; Peter S. White; Joseph L. Templeton
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	10628 - 10629
a	27.7307 ± 0.0011 Å
b	9.6208 ± 0.0004 Å
c	14.9968 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4001 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
178844 (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 4/10/98.	4109863.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109863.cif
58641	2012-05-29	cif/ Adding structures of 4109863 via cif-deposit CGI script.	4109863.cif