Crystallography Open Database

Information card for entry 4076296

Preview

Coordinates	4076296.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Carbonyl-eta^5^-Cyclopentadienyl-nitrosyl-[3-diethylamino-2-phenyl-4-ethyl-2- cyclobutenyliden]tungsten
Formula	C21 H24 N2 O2 W
Calculated formula	C21 H24 N2 O2 W
SMILES	[W]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(=C1C(=C(N(CC)CC)C1C)c1ccccc1)(N=O)C#[O]
Title of publication	Addition of Ynamines to the Tungsten η1-Vinylidene Complexes (η5-C5H5)(NO)(CO)WCC(H)R
Authors of publication	Ipaktschi, Junes; Mohseni-Ala, Javad; Dülmer, Ansgar; Steffens, Stefan; Wittenburg, Christian; Heck, Jürgen
Journal of publication	Organometallics
Year of publication	2004
Journal volume	23
Journal issue	21
Pages of publication	4902
a	9.4711 ± 0.0009 Å
b	15.0031 ± 0.0013 Å
c	15.0217 ± 0.0013 Å
α	90°
β	107.825 ± 0.01°
γ	90°
Cell volume	2032.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0447
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0559
Weighted residual factors for all reflections included in the refinement	0.0598
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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
178651 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/62.	4076296.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4076296.cif
51747	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4076296 via cif-deposit CGI script.	4076296.cif