Crystallography Open Database

Information card for entry 4087921

Preview

Coordinates	4087921.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 F12 Fe N8 P2
Calculated formula	C26 H26 F12 Fe N8 P2
SMILES	[Fe]123([n]4c(CN5C=3N(C=C5)Cc3[n]1c(ccc3)c1[n]2cccc1)cccc4)([N]#CC)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC
Title of publication	NHC Versus Pyridine: How “Teeth” Change the Redox Behavior of Iron(II) Complexes
Authors of publication	Weiss, Daniel T.; Anneser, Markus R.; Haslinger, Stefan; Pöthig, Alexander; Cokoja, Mirza; Basset, Jean-Marie; Kühn, Fritz E.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	20
Pages of publication	5155
a	11.8824 ± 0.0002 Å
b	12.0225 ± 0.0002 Å
c	12.7153 ± 0.0002 Å
α	78.107 ± 0.001°
β	89.041 ± 0.001°
γ	63.764 ± 0.001°
Cell volume	1588.62 ± 0.05 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
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
237127 (current)	2019-11-24	cif/ Adding structures of 4087921, 4087922, 4087923, 4087924, 4087925 via cif-deposit CGI script.	4087921.cif