Information card for entry 7213072

Structure parameters

• Common name: EDT-TTF-CO2H
• Chemical name: 4-(4',5'-ethylenedithiotetrathiafulvalenyl)carboxylic acid
• Formula: C9 H6 O2 S6
• Calculated formula: C9 H5 O2 S6
• SMILES: S1C(=CSC1=C1SC2=C(S1)SCCS2)C(=O)O
• 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: 6.372 ± 0.0008 Å
• b: 27.142 ± 0.006 Å
• c: 14.238 ± 0.002 Å
• α: 90°
• β: 92.29 ± 0.02°
• γ: 90°
• Cell volume: 2460.5 ± 0.7 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• 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: 0.2866
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections: 0.1902
• Weighted residual factors for significantly intense reflections: 0.1232
• Goodness-of-fit parameter for all reflections: 0.712
• Goodness-of-fit parameter for significantly intense reflections: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No