Crystallography Open Database

Information card for entry 4117735

Preview

Coordinates	4117735.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H57 B Cl F6 Fe N7 O Sb
Calculated formula	C60 H57 B Cl F6 Fe N7 O Sb
SMILES	[Sb](F)(F)(F)(F)([F-])F.[Fe]123(Oc4c(N3)cc(cc4C(C)(C)C)C(C)(C)C)[n]3n(c(cc3c3ccccc3)c3ccccc3)[BH](n3[n]1c(cc3c1ccccc1)c1ccccc1)n1[n]2c(cc1c1ccccc1)c1ccccc1.ClCCCl
Title of publication	A Synthetic Model of the Putative Fe(II)-Iminobenzosemiquinonate Intermediate in the Catalytic Cycle of o-Aminophenol Dioxygenases
Authors of publication	Michael M. Bittner; Sergey V. Lindeman; Adam T. Fiedler
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	5460 - 5463
a	39.237 ± 0.0012 Å
b	13.8346 ± 0.0004 Å
c	20.7143 ± 0.0005 Å
α	90°
β	97.218 ± 0.003°
γ	90°
Cell volume	11155.2 ± 0.5 Å³
Cell temperature	101.1 K
Ambient diffraction temperature	101.1 K
Number of distinct elements	9
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	0.1115
Residual factor for significantly intense reflections	0.0831
Weighted residual factors for significantly intense reflections	0.2089
Weighted residual factors for all reflections included in the refinement	0.2331
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178948 (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 4/11/77.	4117735.cif
74858	2013-03-04	cif/ Adding structures of 4117735 via cif-deposit CGI script.	4117735.cif