Crystallography Open Database

Information card for entry 4078719

Preview

Coordinates	4078719.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H10 Fe I2 N O3 S2
Calculated formula	C8 H10 Fe I2 N O3 S2
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	6.2394 ± 0.0006 Å
b	25.384 ± 0.003 Å
c	9.7914 ± 0.001 Å
α	90°
β	95.476 ± 0.002°
γ	90°
Cell volume	1543.7 ± 0.3 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	0.0285
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0594
Weighted residual factors for all reflections included in the refinement	0.0611
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	4078719.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078719.cif
66375	2012-09-09	cif/ Adding structures of 4078719 via cif-deposit CGI script.	4078719.cif