Crystallography Open Database

Information card for entry 4108299

Preview

Coordinates	4108299.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H22 B F4 Fe2 N O4 P2 S2
Calculated formula	C11 H22 B F4 Fe2 N O4 P2 S2
Title of publication	Nitrosyl Derivatives of Diiron(I) Dithiolates Mimic the Structure and Lewis Acidity of the [FeFe]-Hydrogenase Active Site
Authors of publication	Matthew T. Olsen; Maurizio Bruschi; Luca De Gioia; Thomas B. Rauchfuss; Scott R. Wilson
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	12021 - 12030
a	11.7561 ± 0.0003 Å
b	16.5341 ± 0.0004 Å
c	12.1606 ± 0.0003 Å
α	90°
β	111.517 ± 0.002°
γ	90°
Cell volume	2199 ± 0.1 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	9
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4108299.html