Crystallography Open Database

Information card for entry 1519754

1519753 << 1519754 >> 1519755

Preview

Coordinates	1519754.cif

Structure parameters

Formula	C19 H15 Fe N O
Calculated formula	C19 H15 Fe N O
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]8([cH]7[cH]6[cH]51)c1nc2c(cc1)cccc2O
Title of publication	C19H15FeNO
Authors of publication	Butler, Ian R.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2005
Pages of publication	1202
a	12.608 ± 0.005 Å
b	12.1123 ± 0.0012 Å
c	19.7719 ± 0.0018 Å
α	90°
β	95.771 ± 0.012°
γ	90°
Cell volume	3004.1 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1104
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.0852
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	0.694
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
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.	1519754.cif
136976	2015-05-19	cif/ Adding structures of 1519754 via cif-deposit CGI script.	1519754.cif