Crystallography Open Database

Information card for entry 4339636

Preview

Coordinates	4339636.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H35 Fe2 N O5 P2 S2
Calculated formula	C35 H35 Fe2 N O5 P2 S2
SMILES	C(#[O])[Fe]123([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[S]1CN(C[S]2[Fe]31(C#[O])(C#[O])C#[O])CCOC
Title of publication	Electron-transfer-catalyzed rearrangement of unsymmetrically substituted diiron dithiolate complexes related to the active site of the [FeFe]-hydrogenases.
Authors of publication	Ezzaher, Salah; Capon, Jean-François; Gloaguen, Frédéric; Pétillon, François Y; Schollhammer, Philippe; Talarmin, Jean
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	23
Pages of publication	9863 - 9872
a	34.495 ± 0.005 Å
b	11.8409 ± 0.0009 Å
c	20.873 ± 0.003 Å
α	90°
β	123.853 ± 0.019°
γ	90°
Cell volume	7080 ± 2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1036
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
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
179499 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/96.	4339636.cif
117443	2014-06-15	cif/ Adding structures of 4339636 via cif-deposit CGI script.	4339636.cif