Information card for entry 7051190

Structure parameters

• Common name: (EDT-TTF-CN)2, Mo6Cl8Br6, (CH3CN)4
• Chemical name: Bis (3-cyano -3',4'-ethylenedithiotetrathiafulvalene), hexabromo-octa-mu3-chlorohexamolybdate (II), acetonitrile solvate
• Formula: C13 H11 Br3 Cl4 Mo3 N3 S6
• Calculated formula: C13 H7 Br3 Cl4 Mo3 N3 S6
• 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: 9.9799 ± 0.001 Å
• b: 11.3713 ± 0.001 Å
• c: 13.3427 ± 0.001 Å
• α: 101.938 ± 0.01°
• β: 104.094 ± 0.01°
• γ: 93.366 ± 0.01°
• Cell volume: 1427.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1705
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1788
• Weighted residual factors for all reflections included in the refinement: 0.2044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No