Crystallography Open Database

Information card for entry 4078842

Preview

Coordinates	4078842.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H30 Fe2 N4 O6 S Sn
Calculated formula	C35 H30 Fe2 N4 O6 S Sn
SMILES	[Sn]([Fe]1([Fe]2([S]1C(n1[n]2c(cc1C)C)n1nc(cc1C)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(c1ccccc1)(c1ccccc1)c1ccccc1
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	9.777 ± 0.0011 Å
b	12.001 ± 0.0014 Å
c	15.993 ± 0.0014 Å
α	71.639 ± 0.011°
β	75.339 ± 0.012°
γ	88.962 ± 0.014°
Cell volume	1719.1 ± 0.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71075 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.	4078842.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078842.cif
66410	2012-09-09	cif/ Adding structures of 4078842, 4078843, 4078844 via cif-deposit CGI script.	4078842.cif