Crystallography Open Database

Information card for entry 7710489

Preview

Coordinates	7710489.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H32 Fe3 O4 P2 S2
Calculated formula	C40 H32 Fe3 O4 P2 S2
SMILES	[Fe]123([Fe]4([S]1CC[S]24)([P]([c]12[cH]4[Fe]56789%101([c]1([P]3(c3ccccc3)c3ccccc3)[cH]5[cH]6[cH]7[cH]81)[cH]4[cH]9[cH]2%10)(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])C#[O]
Title of publication	Biomimics of [FeFe]-hydrogenases incorporating redox-active ligands: synthesis, redox properties and spectroelectrochemistry of diiron-dithiolate complexes with ferrocenyl-diphosphines as Fe4S4 surrogates
Authors of publication	Orton, Georgia R. F.; Ghosh, Shishir; Alker, Lucy; Sarker, Jagodish C.; Pugh, David; Richmond, Michael G.; Hartl, František; Hogarth, Graeme
Journal of publication	Dalton Transactions
Year of publication	2022
a	15.4691 ± 0.0008 Å
b	11.0407 ± 0.0004 Å
c	22.8109 ± 0.001 Å
α	90°
β	106.043 ± 0.004°
γ	90°
Cell volume	3744.1 ± 0.3 Å³
Cell temperature	100 ± 0.11 K
Ambient diffraction temperature	100 ± 0.11 K
Number of distinct elements	6
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	0.0941
Residual factor for significantly intense reflections	0.0722
Weighted residual factors for significantly intense reflections	0.174
Weighted residual factors for all reflections included in the refinement	0.1864
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276057 (current)	2022-06-16	cif/ Adding structures of 7710489, 7710490, 7710491 via cif-deposit CGI script.	7710489.cif