Crystallography Open Database

Information card for entry 4117985

Preview

Coordinates	4117985.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 B F4 Fe N5 S
Calculated formula	C26 H24 B F4 Fe N5 S
Title of publication	Addition of Dioxygen to an N4S(thiolate) Iron(II) Cysteine Dioxygenase Model Gives a Structurally Characterized Sulfinato-Iron(II) Complex
Authors of publication	Alison C. McQuilken; Yunbo Jiang; Maxime A. Siegler; David P. Goldberg
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	8758 - 8761
a	12.40931 ± 0.00014 Å
b	14.52864 ± 0.00016 Å
c	27.6028 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4976.52 ± 0.1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
178950 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79.	4117985.cif
75129	2013-03-08	cif/ Adding structures of 4117985 via cif-deposit CGI script.	4117985.cif