Crystallography Open Database

Information card for entry 4000006

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Coordinates	4000006.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[EDT-TTF-CONHMe]2Cl.H2O
Chemical name	Bis[3-methylamido-3',4'-ethylenedithiotetrathiafulvalene] chloride, water solvate
Formula	C10 H9 Cl0.5 N O1.5 S6
Calculated formula	C10 H9 Cl0.603 N O1.397 S6
SMILES	CNC(=O)C1=CSC(=C2SC3=C(S2)SCCS3)S1.[Cl-].O
Title of publication	An Efficient, Redox-Enhanced Pair of Hydrogen-Bond Tweezers for Chloride Anion Recognition, a Key Synthon in the Construction of a Novel Type of Organic Metal based on the Secondary Amide-Functionalized Ethylenedithiotetrathiafulvalene, β''-(EDT-TTF-CONHMe)~2~[Cl·H~2~O]
Authors of publication	Heuzé, Karine; Mézière, Cécile; Fourmigué, Marc; Batail, Patrick; Coulon, Claude; Canadell, Enric; Auban-Senzier, Pascale; Jérome, Denis
Journal of publication	Chemistry of Materials
Year of publication	2000
Journal volume	12
Journal issue	7
Pages of publication	1898 - 1904
a	4.5376 ± 0.001 Å
b	11.4249 ± 0.001 Å
c	14.7464 ± 0.001 Å
α	75.604 ± 0.01°
β	83.876 ± 0.01°
γ	83.047 ± 0.01°
Cell volume	732.69 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1265
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.0554
Weighted residual factors for all reflections included in the refinement	0.0668
Goodness-of-fit parameter for all reflections included in the refinement	0.772
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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