Crystallography Open Database

Information card for entry 1519461

1519460 << 1519461 >> 1519462

Preview

Coordinates	1519461.cif

Structure parameters

Formula	C26 H20 Fe N2 O2
Calculated formula	C26 H20 Fe N2 O2
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)/C=C/C(=O)c1ccccn1)/C=C/C(=O)c1ccccn1
Title of publication	C26H20FeN2O2
Authors of publication	Butler, Ian R.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	907
a	13.0933 ± 0.0005 Å
b	10.344 ± 0.0004 Å
c	15.4112 ± 0.0007 Å
α	90°
β	111.319 ± 0.002°
γ	90°
Cell volume	1944.42 ± 0.14 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	0.0511
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
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.	1519461.cif
136017	2015-05-11	cif/ Adding structures of 1519461 via cif-deposit CGI script.	1519461.cif