Crystallography Open Database

Information card for entry 4103694

Preview

Coordinates	4103694.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H49 B2 Cl4 F8 Fe2 N2 O3 P3 S2
Calculated formula	C45 H49 B2 Cl4 F8 Fe2 N2 O3 P3 S2
Title of publication	Role of the Azadithiolate Cofactor in Models for [FeFe]-Hydrogenase: Novel Structures and Catalytic Implications
Authors of publication	Matthew T. Olsen; Thomas B. Rauchfuss; Scott R. Wilson
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	17733 - 17740
a	11.9738 ± 0.0013 Å
b	13.2467 ± 0.0015 Å
c	19.321 ± 0.002 Å
α	77.934 ± 0.007°
β	72.938 ± 0.007°
γ	69.865 ± 0.007°
Cell volume	2730.6 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	10
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2969
Residual factor for significantly intense reflections	0.0796
Weighted residual factors for significantly intense reflections	0.1594
Weighted residual factors for all reflections included in the refinement	0.2443
Goodness-of-fit parameter for all reflections included in the refinement	0.908
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4103694.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103694.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103694.cif
26727	2011-09-24	../uploads/cif-deposit/cod/cif Adding structures of 4103694 via cif-deposit CGI script.	4103694.cif