Information card for entry 7021011

Structure parameters

• Common name: Anilinium Tetrathiafulvalene-2-Carboxylate
• Formula: C13 H11 N O2 S4
• Calculated formula: C13 H11 N O2 S4
• SMILES: S1C(SC=C1C(=O)[O-])=C1SC=CS1.[NH3+]c1ccccc1
• Title of publication: Ionic semiconductor: DC and AC conductivity of anilinium tetrathiafulvalene-2-carboxylate.
• Authors of publication: Kobayashi, Yuka; Sumi, Satoshi; Terauchi, Takeshi; Hashizume, Daisuke
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 11
• Pages of publication: 3821 - 3826
• a: 8.8244 ± 0.0001 Å
• b: 6.2699 ± 0.0001 Å
• c: 26.3613 ± 0.0005 Å
• α: 90°
• β: 95.8516 ± 0.0007°
• γ: 90°
• Cell volume: 1450.92 ± 0.04 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0373
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No