Crystallography Open Database

Information card for entry 2312739

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Structure parameters

Chemical name	3,3'-Bis(ferrocenylcarbonyl)-1,1'-(benzene-1,2-diyl)bis(thiourea) acetone monosolvate
Formula	C33 H32 Fe2 N4 O3 S2
Calculated formula	C33 H32 Fe2 N4 O3 S2
Title of publication	Synthesis and diverse crystal packing in o-, m- and p-bis(carbonylthioureido)benzenes containing bisferrocenes.
Authors of publication	Duan, Xin E.; Jiang, Ze Jin; Tong, Hong Bo; Bai, Sheng Di
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2025
Journal volume	81
Journal issue	2
a	12.6983 ± 0.0006 Å
b	21.8868 ± 0.0011 Å
c	22.6831 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	6304.2 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.0434
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
297452 (current)	2025-01-24	cif/ hkl/ Adding structures of 2312739, 2312740, 2312741 via cif-deposit CGI script.	2312739.cif 2312739.hkl