Crystallography Open Database

Information card for entry 4107625

Preview

Coordinates	4107625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H48 Fe N6 O4 P
Calculated formula	C47 H48 Fe N6 O4 P
SMILES	[Fe]123(N4c5ccccc5N3C(=O)C(C)(C)N2C(=O)C(C(=O)N1C(C4=O)(C)C)(C)C)[n]1cn(cc1)C.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Attaining Control by Design over the Hydrolytic Stability of Fe-TAML Oxidation Catalysts
Authors of publication	Victor Polshin; Delia-Laura Popescu; Andreas Fischer; Arani Chanda; David C. Horner; Evan S. Beach; Jennifer Henry; Yong-Li Qian; Colin P. Horwitz; Gabor Lente; Istvan Fabian; Eckard Münck; Emile L. Bominaar; Alexander D. Ryabov; Terrence J. Collins
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	4497 - 4506
a	9.9865 ± 0.0008 Å
b	15.9335 ± 0.0008 Å
c	13.252 ± 0.002 Å
α	90°
β	95.115 ± 0.009°
γ	90°
Cell volume	2100.3 ± 0.4 Å³
Cell temperature	298 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
178822 (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 4/10/76.	4107625.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107625.cif
55327	2012-05-04	cif/ Adding structures of 4107625 via cif-deposit CGI script.	4107625.cif