Crystallography Open Database

Information card for entry 4082788

Preview

Coordinates	4082788.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 Fe N S
Calculated formula	C12 H13 Fe N S
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]1([cH]5[cH]6[cH]7[cH]81)NC(=S)C
Title of publication	Impact of O →S Exchange in Ferrocenyl Amides on the Structure and Redox Chemistry
Authors of publication	Kienz, Torben; Förster, Christoph; Heinze, Katja
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	18
Pages of publication	4803
a	14.2351 ± 0.0008 Å
b	9.4951 ± 0.0006 Å
c	8.4156 ± 0.0005 Å
α	90°
β	105.437 ± 0.002°
γ	90°
Cell volume	1096.45 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0709
Weighted residual factors for all reflections included in the refinement	0.0741
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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
178716 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/27.	4082788.cif
126004	2014-10-30	cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds.	4082788.cif
108662	2014-04-02	cif/ Adding structures of 4082788 via cif-deposit CGI script.	4082788.cif