Crystallography Open Database

Information card for entry 7240436

Preview

Coordinates	7240436.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	dicarbonyl(4-pyridylethynyl)(η^5^-cyclopentadienyl)iron
Formula	C14 H9 Fe N O2
Calculated formula	C14 H9 Fe N O2
SMILES	[Fe]1234(C#[O])(C#[O])([cH]5[cH]4[cH]3[cH]2[cH]15)C#Cc1ccncc1
Title of publication	Catalyzed M‒C coupling reactions in the synthesis of σ-(pyridylethynyl)dicarbonylcyclopentadienyliron complexes
Authors of publication	Verpekin, Victor V.; Semeikin, Oleg V.; Vasiliev, Alexander D.; Kondrasenko, Alexander A.; Belousov, Yuri A.; Ustynyuk, Nikolai A.
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	29
Pages of publication	17014 - 17025
a	16.9444 ± 0.0013 Å
b	9.1089 ± 0.0007 Å
c	17.4069 ± 0.0014 Å
α	90°
β	114.184 ± 0.0017°
γ	90°
Cell volume	2450.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0709
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
257957 (current)	2020-10-06	cif/ Updating files of 7240436, 7240437, 7240438, 7240439 Original log message: Adding full bibliography for 7240436--7240439.cif.	7240436.cif
251350	2020-05-01	cif/ Adding structures of 7240436, 7240437, 7240438, 7240439 via cif-deposit CGI script.	7240436.cif