Crystallography Open Database

Information card for entry 4122905

Preview

Coordinates	4122905.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H28 B2 F12 Fe N6
Calculated formula	C37 H28 B2 F12 Fe N6
SMILES	[Fe]1234([n]5ccccc5C[N]1(Cc1cccc[n]21)C(c1cccc(c2c(cccc2F)F)[n]31)c1cccc(c2c(cccc2F)F)[n]41)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Direct Observation of a Nonheme Iron(IV)-Oxo Complex That Mediates Aromatic C-F Hydroxylation.
Authors of publication	Sahu, Sumit; Quesne, Matthew G.; Davies, Casey G.; Dürr, Maximilian; Ivanović-Burmazović, Ivana; Siegler, Maxime A.; Jameson, Guy N. L.; de Visser, Sam P.; Goldberg, David P.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	39
Pages of publication	13542 - 13545
a	11.7514 ± 0.0004 Å
b	16.2204 ± 0.0005 Å
c	19.154 ± 0.0006 Å
α	90°
β	100.142 ± 0.003°
γ	90°
Cell volume	3593.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0347
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179031 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/29.	4122905.cif
126727	2014-11-10	cif/ Adding structures of 4122905 via cif-deposit CGI script.	4122905.cif