Crystallography Open Database

Information card for entry 7222386

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Coordinates	7222386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 F12 Fe N8 P2
Calculated formula	C27 H24 F12 Fe N8 P2
SMILES	[Fe]123([n]4c(N5C=2N(C=C5)CN2C=3N(C=C2)c2[n]1cccc2)cccc4)([N]#CC)C#[N]Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Isocyanide Substitution Reactions at the Trans Labile Sites of an Iron(II) N-Heterocyclic Carbene Complex
Authors of publication	Haslinger, Stefan; Lindhorst, Anja Cosima; Kück, Jens Wilhelm; Cokoja, Mirza; Pöthig, Alexander; Kühn, Fritz Elmar
Journal of publication	RSC Adv.
Year of publication	2015
a	8.0698 ± 0.0005 Å
b	10.1378 ± 0.0007 Å
c	19.536 ± 0.0013 Å
α	98.549 ± 0.003°
β	101.122 ± 0.003°
γ	100.397 ± 0.003°
Cell volume	1514.35 ± 0.18 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	0.0526
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1029
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
171425 (current)	2015-12-10	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tags with empty values from multiple entries.	7222386.cif
159090	2015-10-01	cif/ Adding structures of 7222383, 7222384, 7222385, 7222386, 7222387 via cif-deposit CGI script.	7222386.cif