Crystallography Open Database

Information card for entry 1519187

1519186 << 1519187 >> 1519188

Preview

Coordinates	1519187.cif

Structure parameters

Formula	C22 H18 Fe N2
Calculated formula	C22 H18 Fe N2
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C=C(c1ncccc1)c1ncccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	1-(2,2-bis(Pyrid-2-yl)ethenyl)ferrocene
Authors of publication	Tucker, J. H. R.; Hursthouse, Michael B.; Coles, Simon J.; Carr, J. D.
Journal of publication	Crystal Structure Report Archive
Year of publication	1997
Pages of publication	90
a	7.5921 ± 0.0011 Å
b	14.9902 ± 0.0009 Å
c	15.372 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1749.4 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0541
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for all reflections	0.0962
Weighted residual factors for significantly intense reflections	0.0937
Goodness-of-fit parameter for all reflections	0.887
Goodness-of-fit parameter for significantly intense reflections	0.994
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519187.cif
135503	2015-05-04	cif/ Adding structures of 1519187 via cif-deposit CGI script.	1519187.cif