Crystallography Open Database

Information card for entry 7009890

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Coordinates	7009890.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tricarbonyl(benzothiazole-2-carbodithiomethylester)Fe(0)
Formula	C12 H7 Fe N O3 S3
Calculated formula	C12 H7 Fe N O3 S3
SMILES	[Fe]1([S]=C(SC)c2sc3c([n]12)cccc3)(C#[O])(C#[O])C#[O]
Title of publication	Synthesis and crystallographic characterization of thiazole-2-dithiocarboxylate methyl ester complexes of chromium, tungsten and iron carbonyls
Authors of publication	Helgard G. Raubenheimer; Eugene K. Marais; Stephanie Cronje; Catharine Esterhuysen (neé Thompson); Gert J. Kruger
Journal of publication	J. Chem. Soc., Dalton Trans.
Year of publication	2000
Journal issue	17
Pages of publication	3016 - 3021
a	9.312 ± 0.002 Å
b	7.317 ± 0.003 Å
c	10.741 ± 0.004 Å
α	90°
β	94.38 ± 0.02°
γ	90°
Cell volume	729.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.031
Goodness-of-fit parameter for all reflections	1.073
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7009890.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009890.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009890.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009890.cif