Crystallography Open Database

Information card for entry 1519493

1519492 << 1519493 >> 1519494

Preview

Coordinates	1519493.cif

Structure parameters

Formula	C29 H27 Fe N
Calculated formula	C29 H27 Fe N
SMILES	[Fe]12345678([cH]9[cH]6[cH]1[cH]8[cH]79)[c]1(CN(C)C)[cH]3[cH]4[cH]2[c]51/C=C/c1c2c(cc3ccccc13)cccc2
Title of publication	C29H27FeN
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	911
a	18.1092 ± 0.0014 Å
b	9.6385 ± 0.0006 Å
c	12.7261 ± 0.0007 Å
α	90°
β	102.1 ± 0.002°
γ	90°
Cell volume	2171.9 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.2344
Residual factor for significantly intense reflections	0.1849
Weighted residual factors for significantly intense reflections	0.4408
Weighted residual factors for all reflections included in the refinement	0.4644
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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.	1519493.cif
136056	2015-05-11	cif/ Adding structures of 1519493 via cif-deposit CGI script.	1519493.cif