Crystallography Open Database

Information card for entry 4108300

Preview

Coordinates	4108300.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H26 B Cl2 F4 Fe2 N O4 P2 S2
Calculated formula	C13 H26 B Cl2 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	6.6325 ± 0.0003 Å
b	20.7126 ± 0.0008 Å
c	9.5998 ± 0.0004 Å
α	90°
β	93.054 ± 0.002°
γ	90°
Cell volume	1316.91 ± 0.1 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	10
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0667
Weighted residual factors for all reflections included in the refinement	0.07
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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