Crystallography Open Database

Information card for entry 7244000

Preview

Coordinates	7244000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 Fe N S
Calculated formula	C19 H15 Fe N S
SMILES	[Fe]12345678([c]9([cH]3[cH]4[cH]1[cH]29)c1sc(cc1)c1ccncc1)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	Ferrocene donor linked to pyridine/pyridinium acceptor via a systematically enlarged π-linker
Authors of publication	Kulhánek, Jiří; Klikar, Milan; Pytela, Oldřich; R°užičková, Zdenka; Bureš, Filip
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	61
Pages of publication	38804 - 38813
a	10.7762 ± 0.0009 Å
b	7.7571 ± 0.0007 Å
c	35.821 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2994.4 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0761
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
271103 (current)	2021-12-04	cif/ Adding structures of 7244000, 7244001 via cif-deposit CGI script.	7244000.cif