Crystallography Open Database

Information card for entry 1567862

Preview

Coordinates	1567862.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4,5-Diferrocenyl-1,2-dithiole-3-thione
Formula	C23 H18 Fe2 S3
Calculated formula	C23 H18 Fe2 S3
SMILES	C1(=C(C(=S)SS1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
Title of publication	4,5-Diferrocenyl-1,2-dithiole-3-thione
Authors of publication	Sánchez-García, Jessica J.; Flores-Alamo, Marcos; Nuñez-Gordillo, Amairany; Klimova, Elena I.
Journal of publication	IUCrData
Year of publication	2022
Journal volume	7
Journal issue	10
Pages of publication	x221011
a	11.0149 ± 0.0012 Å
b	14.0459 ± 0.0012 Å
c	13.3983 ± 0.0013 Å
α	90°
β	109.205 ± 0.012°
γ	90°
Cell volume	1957.5 ± 0.4 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
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	0.0636
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
279117 (current)	2022-11-08	cif/ Updating files of 1567862 Original log message: Adding full bibliography for 1567862.cif.	1567862.cif
278796	2022-10-26	cif/ Adding structures of 1567862 via cif-deposit CGI script.	1567862.cif