Crystallography Open Database

Information card for entry 1519271

1519270 << 1519271 >> 1519272

Preview

Coordinates	1519271.cif

Structure parameters

Formula	C23 H19 Fe N3 O2
Calculated formula	C23 H19 Fe N3 O2
SMILES	[Fe]12345678([cH]9[cH]4[cH]7[cH]3[c]19C(=O)Nc1nc(NC(=O)c3ccccc3)ccc1)[cH]1[cH]5[cH]6[cH]2[cH]81
Title of publication	C23H19FeN3O2
Authors of publication	Tucker, James H. R.; Light, Mark E.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	730
a	11.5628 ± 0.0005 Å
b	12.1797 ± 0.0005 Å
c	14.6529 ± 0.0008 Å
α	80.292 ± 0.002°
β	72.282 ± 0.002°
γ	81.472 ± 0.002°
Cell volume	1927.19 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1844
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1567
Goodness-of-fit parameter for all reflections included in the refinement	0.907
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.	1519271.cif
135613	2015-05-06	cif/ Adding structures of 1519271 via cif-deposit CGI script.	1519271.cif