Information card for entry 4000006

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 ų
• 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 Fobs: No