Crystallography Open Database

Information card for entry 2312740

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Structure parameters

Chemical name	3,3'-Bis(ferrocenylcarbonyl)-1,1'-(benzene-1,3-diyl)bis(thiourea)
Formula	C30 H26 Fe2 N4 O2 S2
Calculated formula	C30 H26 Fe2 N4 O2 S2
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C(=O)NC(=S)Nc1cccc(NC(=S)NC(=O)[c]23[Fe]49%10%11%12%13%14([cH]2[cH]4[cH]9[cH]3%10)[cH]2[cH]%11[cH]%12[cH]%13[cH]%142)c1)[cH]1[cH]8[cH]7[cH]6[cH]51
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	8.424 ± 0.003 Å
b	31.266 ± 0.017 Å
c	10.566 ± 0.005 Å
α	90°
β	94.2 ± 0.04°
γ	90°
Cell volume	2775 ± 2 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 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	0.1149
Residual factor for significantly intense reflections	0.0981
Weighted residual factors for significantly intense reflections	0.1778
Weighted residual factors for all reflections included in the refinement	0.1832
Goodness-of-fit parameter for all reflections included in the refinement	1.388
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	2312740.cif 2312740.hkl