Crystallography Open Database

Information card for entry 1519139

1519138 << 1519139 >> 1519140

Preview

Coordinates	1519139.cif

Structure parameters

Formula	C22 H16 Fe N2 O4
Calculated formula	C22 H16 Fe N2 O4
SMILES	[Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[c]7([c]81c1ccc(N(=O)=O)cc1)c1ccc(N(=O)=O)cc1
Title of publication	C22H16FeN2O4
Authors of publication	Butler, Ian R.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1994
Pages of publication	1034
a	7.526 ± 0.002 Å
b	14.221 ± 0.001 Å
c	17.276 ± 0.003 Å
α	90°
β	92.34 ± 0.02°
γ	90°
Cell volume	1847.5 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0991
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1299
Weighted residual factors for all reflections included in the refinement	0.1685
Goodness-of-fit parameter for all reflections included in the refinement	0.342
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.	1519139.cif
135451	2015-04-30	cif/ Adding structures of 1519139 via cif-deposit CGI script.	1519139.cif