Crystallography Open Database

Information card for entry 1557273

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Coordinates	1557273.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-Ferrocenyl-3-(4'-nitrophenyl)-2-propen-1-one
Formula	C19 H15 Fe N O3
Calculated formula	C19 Fe N O3
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)/C=C/c1ccc(N(=O)=O)cc1)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	Crystal Structure of 1-Ferrocenyl-3-(4'-nitrophenyl)-2-propen-1-one, C19H15FeNO3
Authors of publication	Lindeman, Sergey V.; Bozak, Richard E.; Hicks, Ronald J.; Husebye, Steinar
Journal of publication	Acta Chemica Scandinavica
Year of publication	1997
Journal volume	51
Pages of publication	966 - 968
a	5.878 ± 0.003 Å
b	10.507 ± 0.008 Å
c	12.633 ± 0.008 Å
α	77.57 ± 0.06°
β	88.91 ± 0.05°
γ	82.71 ± 0.05°
Cell volume	755.7 ± 0.9 Å³
Ambient diffraction temperature	103 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	0.0882
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1543
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation probe	x-ray
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
247989 (current)	2020-02-09	cif/ Adding structures of 1557273 via cif-deposit CGI script.	1557273.cif