Crystallography Open Database

Information card for entry 1519573

1519572 << 1519573 >> 1519574

Preview

Coordinates	1519573.cif

Structure parameters

Formula	C22 H23 Fe N O2
Calculated formula	C22 H23 Fe N O2
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)[C@H]1C=C(c2ccccn2)O[C@H](C1)OCC.[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)[C@@H]1C=C(c2ccccn2)O[C@@H](C1)OCC
Title of publication	C22H23FeNO2
Authors of publication	Butler, Ian R.; Horton, Peter N.; Hursthouse, Michael B.; Coles, Simon J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	913
a	8.6203 ± 0.0011 Å
b	10.5084 ± 0.0013 Å
c	11.3286 ± 0.0015 Å
α	80.528 ± 0.005°
β	73.494 ± 0.005°
γ	71.177 ± 0.005°
Cell volume	928.3 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1878
Residual factor for significantly intense reflections	0.0952
Weighted residual factors for significantly intense reflections	0.1855
Weighted residual factors for all reflections included in the refinement	0.227
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519573.cif
136179	2015-05-13	cif/ Adding structures of 1519573 via cif-deposit CGI script.	1519573.cif