Crystallography Open Database

Information card for entry 4078843

Preview

Coordinates	4078843.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 Fe2 N2 O6 S2
Calculated formula	C19 H14 Fe2 N2 O6 S2
SMILES	[Fe]12([Fe]3([S](C2([S]13)n1c(cc(n1)C)C)Cc1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Reactivity of Bis(3,5-dimethylpyrazol-1-yl)methyllithium with S or CS2, Followed by Reaction with Fe3(CO)12and Ar3SnCl or RX: Unexpected Formation of (3,5-Dimethylpyrazol-1-yl)dithioformate Derivatives
Authors of publication	Liu, Xia-Li; Zhang, Xiao-Yan; Song, Hai-Bin; Tang, Liang-Fu
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	14
Pages of publication	5108
a	7.7591 ± 0.0016 Å
b	11.023 ± 0.002 Å
c	25.811 ± 0.005 Å
α	90°
β	95.64 ± 0.03°
γ	90°
Cell volume	2196.9 ± 0.7 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0467
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
178677 (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 4/07/88.	4078843.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078843.cif
66410	2012-09-09	cif/ Adding structures of 4078842, 4078843, 4078844 via cif-deposit CGI script.	4078843.cif