Information card for entry 7051185

Structure parameters

• Common name: (EDT-TTF-CN)2, (I3)
• Chemical name: Bis(3-cyano -3',4'-ethylenedithiotetrathiafulvalene), triiodide
• Formula: C18 H10 I3 N2 S12
• Calculated formula: C18 I3 N2 S12
• Title of publication: Cation radical salts of cyano(ethylenedithio)tetrathiafulvalene with halogenated anions: annihilation of the CN···Hal interaction and stabilisation of conducting, antiferromagnetic square or chain-type salts
• Authors of publication: Thomas Devic; Josep N. Bertran; Benoît Domercq; Enric Canadell; Narcis Avarvari; Pascale Auban-Senzier; Marc Fourmigué
• Journal of publication: New J. Chem.
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 11
• Pages of publication: 1418 - 1424
• a: 8.0545 ± 0.0016 Å
• b: 8.0611 ± 0.0016 Å
• c: 23.587 ± 0.005 Å
• α: 86.78 ± 0.03°
• β: 86.82 ± 0.03°
• γ: 76.11 ± 0.03°
• Cell volume: 1482.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 0.697
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No