Crystallography Open Database

Information card for entry 4109109

Preview

Coordinates	4109109.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H31 Cl4 Fe N4 O5
Calculated formula	C25 H31 Cl4 Fe N4 O5
SMILES	[Fe]123([OH2])(OC(=O)CC(c4[n]1c(cn4CC)C(C)C)c1n(cc([n]21)C(C)C)CC)Oc1c(O3)c(Cl)c(Cl)c(Cl)c1Cl
Title of publication	Modeling the 2-His-1-Carboxylate Facial Triad: Iron-Catecholato Complexes as Structural and Functional Models of the Extradiol Cleaving Dioxygenases
Authors of publication	Pieter C. A. Bruijnincx; Martin Lutz; Anthony L. Spek; Wilfred R. Hagen; Bert M. Weckhuysen; Gerard van Koten; Robertus J. M. Klein Gebbink
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	2275 - 2286
a	13.5894 ± 0.0003 Å
b	12.7606 ± 0.0004 Å
c	18.803 ± 0.0005 Å
α	90°
β	117.84 ± 0.0017°
γ	90°
Cell volume	2883.21 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0637
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
178837 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/91.	4109109.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109109.cif
57863	2012-05-23	cif/ Adding structures of 4109109 via cif-deposit CGI script.	4109109.cif