Crystallography Open Database

Information card for entry 4117986

Preview

Coordinates	4117986.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H21 Fe N5 O2 S2
Calculated formula	C25 H21 Fe N5 O2 S2
SMILES	[Fe]1234(S(=O)(=O)c5c(C[N]3(C(c3cccc[n]13)c1cccc[n]21)Cc1cccc[n]41)cccc5)N=C=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	9.3797 ± 0.0003 Å
b	18.0863 ± 0.0005 Å
c	15.6327 ± 0.0004 Å
α	90°
β	95.97 ± 0.002°
γ	90°
Cell volume	2637.61 ± 0.13 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0673
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1284
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
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.	4117986.cif
75130	2013-03-08	cif/ Adding structures of 4117986 via cif-deposit CGI script.	4117986.cif