Crystallography Open Database

Information card for entry 4105853

Preview

Coordinates	4105853.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H65 Cl Fe N2 O2
Calculated formula	C46 H65 Cl Fe N2 O2
SMILES	[Fe]1(Cl)([O](CC)CC)n2c(C(c3n1c(cc3)C13CC4CC(C1)CC(C3)C4)c1c(cc(cc1C)C)C)ccc2C12CC3CC(C1)CC(C2)C3.O(CC)CC
Title of publication	Catalytic C-H Bond Amination from High-Spin Iron Imido Complexes
Authors of publication	Evan R. King; Elisabeth T. Hennessy; Theodore A. Betley
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	4917 - 4923
a	14.497 ± 0.003 Å
b	16.196 ± 0.003 Å
c	18.331 ± 0.003 Å
α	90°
β	106.605 ± 0.003°
γ	90°
Cell volume	4124.5 ± 1.3 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1005
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1471
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
178804 (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 4/10/58.	4105853.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105853.cif
52628	2012-04-13	../uploads/cif-deposit/cod/cif Adding structures of 4105853 via cif-deposit CGI script.	4105853.cif