Crystallography Open Database

Information card for entry 4105855

Preview

Coordinates	4105855.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(ArDpme)FeCl
Chemical name	5-mesityl-1,9-di(2,4,6-triphenylphenyl)dipyrromethenato iron(II) chloride
Formula	C81.31 H64.31 Cl Fe N2
Calculated formula	C81.312 H64.312 Cl Fe N2
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	15.84 ± 0.005 Å
b	21.273 ± 0.007 Å
c	19.136 ± 0.009 Å
α	90°
β	108.066 ± 0.005°
γ	90°
Cell volume	6130 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.83 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2403
Residual factor for significantly intense reflections	0.0859
Weighted residual factors for significantly intense reflections	0.2152
Weighted residual factors for all reflections included in the refinement	0.3056
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MOKα
Has coordinates	Yes
Has disorder	Yes
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.	4105855.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105855.cif
52630	2012-04-13	../uploads/cif-deposit/cod/cif Adding structures of 4105855 via cif-deposit CGI script.	4105855.cif