Information card for entry 7051183

Structure parameters

• Common name: (CN)EDT-TTF
• Chemical name: 4-cyano-4',5'-ethylendithio-tetrathiafulvalene
• Formula: C9 H5 N S6
• Calculated formula: C9 H5 N S6
• SMILES: S1C(=CSC1=C1SC2=C(S1)SCCS2)C#N
• 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: 6.9395 ± 0.0014 Å
• b: 7.6083 ± 0.0015 Å
• c: 12.502 ± 0.003 Å
• α: 104.45 ± 0.03°
• β: 93.03 ± 0.03°
• γ: 95.46 ± 0.03°
• Cell volume: 634.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.274
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No