Crystallography Open Database

Information card for entry 1519462

1519461 << 1519462 >> 1519463

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Coordinates	1519462.cif

Structure parameters

Formula	C18 H15 Fe N O
Calculated formula	C18 H15 Fe N O
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)/C=C/C(=O)c1ncccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	C18H15FeNO
Authors of publication	Butler, Ian R.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	912
a	5.9237 ± 0.0001 Å
b	10.5721 ± 0.0002 Å
c	22.1342 ± 0.0004 Å
α	90°
β	95.063 ± 0.001°
γ	90°
Cell volume	1380.77 ± 0.04 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	0.0382
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.0796
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	1519462.cif
136018	2015-05-11	cif/ Adding structures of 1519462 via cif-deposit CGI script.	1519462.cif