Crystallography Open Database

Information card for entry 7061923

7061922 << 7061923 >> 7061924

Preview

Coordinates	7061923.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H21 Fe N O S2
Calculated formula	C17 H21 Fe N O S2
SMILES	[Fe]12345678([cH]9[c]1([cH]2[cH]3[cH]49)C(SC(=S)N1CCOCC1)C)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	One-pot synthesis of ferrocenyl dithiocarbamates and their application in the detection of Cu2+
Authors of publication	Dong, Junyang; Hu, Jianfeng; Zhang, Hao
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	41
Pages of publication	19834 - 19840
a	5.8968 ± 0.0004 Å
b	20.5777 ± 0.0013 Å
c	13.8298 ± 0.0008 Å
α	90°
β	91.956 ± 0.003°
γ	90°
Cell volume	1677.17 ± 0.18 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0842
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.2021
Weighted residual factors for all reflections included in the refinement	0.2076
Goodness-of-fit parameter for all reflections included in the refinement	1.12
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7061923.html