Crystallography Open Database

Information card for entry 7040817

Preview

Coordinates	7040817.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H42 Fe2 N2 O4 P2 S2
Calculated formula	C42 H42 Fe2 N2 O4 P2 S2
SMILES	[Fe]123([Fe]4([S]1CN(C[S]24)Cc1ccccc1)(C#[O])(C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)CN(C[P]3(c1ccccc1)c1ccccc1)CCC)C#[O]
Title of publication	Effect of the S-to-S bridge on the redox properties and H2 activation performance of diiron complexes related to the [FeFe]-hydrogenase active site.
Authors of publication	Cheng, Minglun; Wang, Mei; Zheng, Dehua; Sun, Licheng
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	44
Pages of publication	17687 - 17696
a	11.2393 ± 0.0003 Å
b	11.3322 ± 0.0003 Å
c	16.663 ± 0.0004 Å
α	81.605 ± 0.002°
β	78.208 ± 0.002°
γ	87.034 ± 0.002°
Cell volume	2054.72 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.147
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.14
Weighted residual factors for all reflections included in the refinement	0.1943
Goodness-of-fit parameter for all reflections included in the refinement	0.847
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
190191 (current)	2017-01-09	cif/ Updating files of 7040814, 7040815, 7040816, 7040817 Original log message: Adding full bibliography for 7040814--7040817.cif.	7040817.cif
186920	2016-10-05	cif/ Adding structures of 7040814, 7040815, 7040816, 7040817 via cif-deposit CGI script.	7040817.cif