Crystallography Open Database

Information card for entry 1519811

1519810 << 1519811 >> 1519812

Preview

Coordinates	1519811.cif

Structure parameters

Formula	C17 H20 Cl Fe N O3
Calculated formula	C17 H20 Cl Fe N O3
SMILES	[c]12([cH]3[cH]4[cH]5[c]1(C(=O)O)[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)C(=O)NC(CCl)C(C)C
Title of publication	C17H20ClFeNO3
Authors of publication	Connell, Arthur; Holliman, Peter J.; Male, Louise; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	340
a	7.8204 ± 0.0002 Å
b	19.1689 ± 0.0006 Å
c	11.3839 ± 0.0003 Å
α	90°
β	100.727 ± 0.002°
γ	90°
Cell volume	1676.72 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	1519811.cif
137113	2015-05-21	cif/ Adding structures of 1519811 via cif-deposit CGI script.	1519811.cif