Crystallography Open Database

Information card for entry 4105481

Preview

Coordinates	4105481.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H50 Fe N7 O10 P2
Calculated formula	C57 H50 Fe N7 O10 P2
SMILES	c1(ccccc1)P(c1ccccc1)(c1ccccc1)=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c12ccc(cc1N1C(=O)C(=O)N3c4cc(ccc4N4C(=O)C(C)(C)C(=O)N2[Fe]134[OH]C)N(=O)=O)N(=O)=O.CO
Title of publication	Design of More Powerful Iron-TAML Peroxidase Enzyme Mimics
Authors of publication	William Chadwick Ellis; Camly T. Tran; Matthew A. Denardo; Andreas Fischer; Alexander D. Ryabov; Terrence J. Collins
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	18052 - 18053
a	17.401 ± 0.004 Å
b	31.951 ± 0.009 Å
c	9.613 ± 0.002 Å
α	90°
β	95.45 ± 0.02°
γ	90°
Cell volume	5320 ± 2 Å³
Cell temperature	299 K
Ambient diffraction temperature	299 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	0.0779
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
178800 (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 4/10/54.	4105481.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105481.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105481.cif
30677	2011-11-14	../uploads/cif-deposit/cod/cif Adding structures of 4105481 via cif-deposit CGI script.	4105481.cif