Crystallography Open Database

Information card for entry 4109490

Preview

Coordinates	4109490.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H39 Fe2 N2 O4 P S2
Calculated formula	C31 H39 Fe2 N2 O4 P S2
SMILES	[Fe]12([Fe]3([S]1CCC[S]23)(C#[O])(C#[O])=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C#[O])(C#[O])[P](C)(C)C
Title of publication	A Mixed-Valent, Fe(II)Fe(I), Diiron Complex Reproduces the Unique Rotated State of the [FeFe]Hydrogenase Active Site
Authors of publication	Tianbiao Liu; Marcetta Y. Darensbourg
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7008 - 7009
a	8.6604 ± 0.0015 Å
b	22.787 ± 0.004 Å
c	16.7 ± 0.003 Å
α	90°
β	90.361 ± 0.01°
γ	90°
Cell volume	3295.6 ± 1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.1475
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178840 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94.	4109490.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109490.cif
58264	2012-05-25	cif/ Adding structures of 4109490 via cif-deposit CGI script.	4109490.cif