Crystallography Open Database

Information card for entry 7053137

Preview

Coordinates	7053137.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 Fe N2 O
Calculated formula	C18 H14 Fe N2 O
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1nc2c(c(=O)[nH]1)cccc2)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Synthesis, molecular structure, electrochemistry and DFT study of a ferrocenyl-substituted 4-quinazolinone and related heterocycles
Authors of publication	Tauchman, Jiří; Hladíková, Kateřina; Uhlík, Filip; Císařová, Ivana; Štěpnička, Petr
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	7
Pages of publication	2019
a	13.2738 ± 0.0004 Å
b	8.4806 ± 0.0002 Å
c	14.0205 ± 0.0004 Å
α	90°
β	114.859 ± 0.001°
γ	90°
Cell volume	1432.05 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0284
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0652
Weighted residual factors for all reflections included in the refinement	0.0679
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
180085 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/31.	7053137.cif
90664	2013-11-18	cif/ Adding structures of 7053136, 7053137, 7053138, 7053139, 7053140, 7053141, 7053142, 7053143 via cif-deposit CGI script.	7053137.cif