Crystallography Open Database

Information card for entry 4073193

Preview

Coordinates	4073193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H9 Fe N
Calculated formula	C11 H9 Fe N
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C#N)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	Mercury-Free Preparation, Characterization, and Molecular Structure of Tricyanovinylferrocene Using an Unusual Reaction between Ferrocene and Tetracyanoethylene
Authors of publication	Nemykin, Victor N.; Maximov, Alexander Y.; Koposov, Alexey Y.
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	13
Pages of publication	3138
a	7.632 ± 0.0015 Å
b	10.454 ± 0.002 Å
c	11.228 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	895.8 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0287
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for all reflections	0.0622
Weighted residual factors for significantly intense reflections	0.0607
Weighted residual factors for all reflections included in the refinement	0.0607
Goodness-of-fit parameter for all reflections included in the refinement	0.9419
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4073193.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4073193.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4073193.cif
46212	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4073193 via cif-deposit CGI script.	4073193.cif