Crystallography Open Database

Information card for entry 7240439

Preview

Coordinates	7240439.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H8 Fe N2 O2 S
Calculated formula	C15 H8 Fe N2 O2 S
SMILES	[Fe]1234(C#[O])(C#[O])(C#Cc5cccc6nsnc56)[cH]5[cH]1[cH]2[cH]3[cH]45
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	6.4302 ± 0.0005 Å
b	11.8451 ± 0.001 Å
c	17.9823 ± 0.0015 Å
α	90°
β	93.765 ± 0.002°
γ	90°
Cell volume	1366.69 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0738
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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.	7240439.cif
251350	2020-05-01	cif/ Adding structures of 7240436, 7240437, 7240438, 7240439 via cif-deposit CGI script.	7240439.cif