Crystallography Open Database

Information card for entry 7005033

Preview

Coordinates	7005033.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Complex 3b
Formula	C11 H13 N O5 S W
Calculated formula	C11 H13 N O5 S W
SMILES	[W]1([S](C(C=1OC)=C(NC)C)C)(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Preparing alpha,beta-unsaturated Fischer-type carbene complexes via an unforeseen route.
Authors of publication	Stander, Elzet; Cronje, Stephanie; Raubenheimer, Helgard G.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	4
Pages of publication	424 - 429
a	9.0563 ± 0.0006 Å
b	17.9987 ± 0.0011 Å
c	9.3987 ± 0.0006 Å
α	90°
β	112.183 ± 0.001°
γ	90°
Cell volume	1418.61 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.025
Residual factor for significantly intense reflections	0.0223
Weighted residual factors for significantly intense reflections	0.0513
Weighted residual factors for all reflections included in the refinement	0.0524
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
179754 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/50.	7005033.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7005033.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7005033.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7005033.cif