Crystallography Open Database

Information card for entry 4083203

Preview

Coordinates	4083203.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 Fe2 N O6 S2
Calculated formula	C12 H13 Fe2 N O6 S2
SMILES	[Fe]12([Fe]3([S]1CN(C[S]23)C(C)(C)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Conformational Mobility and Pendent Base Effects on Electrochemistry of Synthetic Analogues of the [FeFe]-Hydrogenase Active Site
Authors of publication	Crouthers, Danielle J.; Denny, Jason A.; Bethel, Ryan D.; Munoz, David G.; Darensbourg, Marcetta Y.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	18
Pages of publication	4747
a	7.418 ± 0.003 Å
b	11.3619 ± 0.0016 Å
c	11.7402 ± 0.0016 Å
α	116.125 ± 0.003°
β	98.235 ± 0.005°
γ	96.54 ± 0.005°
Cell volume	861.6 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0307
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0632
Weighted residual factors for all reflections included in the refinement	0.0653
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
178721 (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 4/08/32.	4083203.cif
126004	2014-10-30	cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds.	4083203.cif
113610	2014-05-13	cif/ Adding structures of 4083203 via cif-deposit CGI script.	4083203.cif