Crystallography Open Database

Information card for entry 4107608

Preview

Coordinates	4107608.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H27 Br F6 Fe N8 O P
Calculated formula	C13 H27 Br F6 Fe N8 O P
SMILES	[Br-].[Fe]1234([n]5c(cccc5C(C[NH2]3)(C[NH2]4)C)C(C[NH2]1)(C[NH2]2)C)N=N#N.[P](F)(F)(F)(F)(F)[F-].O
Title of publication	Gas-Phase C-H and N-H Bond Activation by a High Valent Nitrido-Iron Dication and NH-Transfer to Activated Olefins
Authors of publication	Maria Schlangen; Johannes Neugebauer; Markus Reiher; Detlef Schröder; Jesús Pitarch López; Marco Haryono; Frank W. Heinemann; Andreas Grohmann; Helmut Schwarz
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	4285 - 4294
a	7.6579 ± 0.0002 Å
b	10.7787 ± 0.0002 Å
c	13.3012 ± 0.0003 Å
α	74.476 ± 0.002°
β	85.09 ± 0.002°
γ	89.894 ± 0.002°
Cell volume	1053.72 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0586
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4107608.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107608.cif
55310	2012-05-04	cif/ Adding structures of 4107608 via cif-deposit CGI script.	4107608.cif