Crystallography Open Database

Information card for entry 1519213

1519212 << 1519213 >> 1519214

Preview

Coordinates	1519213.cif

Structure parameters

Formula	C23 H21 Fe N3 O3
Calculated formula	C23 H21 Fe N3 O3
SMILES	[Fe]12345678([c]9(C(=O)Nc%10nc(NC(=O)c%11ccccc%11)ccc%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51.O
Title of publication	C23H21FeN3O3
Authors of publication	Tucker, James H. R.; Gelbrich, Thomas; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1999
Pages of publication	809
a	12.9524 ± 0.0006 Å
b	17.6853 ± 0.0008 Å
c	9.365 ± 0.0004 Å
α	90°
β	110.787 ± 0.003°
γ	90°
Cell volume	2005.57 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0995
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.1071
Goodness-of-fit parameter for all reflections included in the refinement	0.932
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.	1519213.cif
135530	2015-05-05	cif/ Adding structures of 1519213 via cif-deposit CGI script.	1519213.cif