Crystallography Open Database

Information card for entry 4076295

Preview

Coordinates	4076295.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2-(Diethylamino)-3-methyl-5-tert.-butyl)-1-(carbonyl-nitrosyl- cyclopentadienyltungsta)-1,3,4-pentatrien
Formula	C19 H28 N2 O2 W
Calculated formula	C19 H28 N2 O2 W
SMILES	[W]1234([cH]5[cH]4[cH]3[cH]2[cH]15)(N=O)(C#[O])=C(N(CC)CC)C(=C=CC(C)(C)C)C
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	7.8384 ± 0.0008 Å
b	14.0307 ± 0.0017 Å
c	18.567 ± 0.002 Å
α	90°
β	98.593 ± 0.013°
γ	90°
Cell volume	2019 ± 0.4 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0322
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0545
Weighted residual factors for all reflections included in the refinement	0.0658
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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.	4076295.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4076295.cif
51746	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4076295 via cif-deposit CGI script.	4076295.cif