Crystallography Open Database

Information card for entry 4078718

Preview

Coordinates	4078718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H6 Br Fe N O3 S2
Calculated formula	C6 H6 Br Fe N O3 S2
SMILES	[Fe]1(Br)([S]=C(S1)N(C)C)(C#[O])(C#[O])C#[O]
Title of publication	New Types of CO-Releasing Molecules (CO-RMs), Based on Iron Dithiocarbamate Complexes and [Fe(CO)3I(S2COEt)]
Authors of publication	Hewison, Lindsay; Crook, Sian H.; Mann, Brian E.; Meijer, Anthony J. H. M.; Adams, Harry; Sawle, Philip; Motterlini, Roberto A.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	16
Pages of publication	5823
a	6.339 ± 0.0002 Å
b	11.9879 ± 0.0003 Å
c	15.194 ± 0.0004 Å
α	90°
β	99.009 ± 0.001°
γ	90°
Cell volume	1140.37 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0311
Residual factor for significantly intense reflections	0.0225
Weighted residual factors for significantly intense reflections	0.0533
Weighted residual factors for all reflections included in the refinement	0.0565
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
178676 (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 4/07/87.	4078718.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078718.cif
66374	2012-09-09	cif/ Adding structures of 4078718 via cif-deposit CGI script.	4078718.cif