Information card for entry 7213073

Structure parameters

• Common name: EDT-TTF-CONH2, 0.75 THF
• Chemical name: 3-amido-3',4'-ethylenedithiotetrathiafulvalene, THF solvate
• Formula: C12 H13 N O1.75 S6
• Calculated formula: C12 H9 N O1.75 S6
• Title of publication: The crystal chemistry of amide‐functionalized ethylenedithiotetrathiafulvalenes: EDT‐TTF‐CONRR′ (R, R′ = H, Me)
• Authors of publication: Heuzé, Karine; Fourmigué, Marc; Batail, Patrick
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 1999
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 2373
• a: 6.3477 ± 0.0006 Å
• b: 30.765 ± 0.003 Å
• c: 16.438 ± 0.002 Å
• α: 90°
• β: 95.681 ± 0.011°
• γ: 90°
• Cell volume: 3194.4 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1899
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections: 0.1512
• Weighted residual factors for significantly intense reflections: 0.1173
• Goodness-of-fit parameter for all reflections: 0.827
• Goodness-of-fit parameter for significantly intense reflections: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No