Information card for entry 7051189

Structure parameters

• Common name: (EDT-TTF-CN)2, Mo6Br14, (CH3CN)4
• Chemical name: Bis (3-cyano -3',4'-ethylenedithiotetrathiafulvalene), hexabromo-octa-mu3-bromohexamolybdate (II), acetonitrile solvate
• Formula: C26 H22 Br14 Mo6 N6 S12
• Calculated formula: C26 H14 Br14 Mo6 N6 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: 10.191 ± 0.002 Å
• b: 11.443 ± 0.002 Å
• c: 13.372 ± 0.003 Å
• α: 102.05 ± 0.03°
• β: 103.82 ± 0.03°
• γ: 93.63 ± 0.03°
• Cell volume: 1470.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0511
• Goodness-of-fit parameter for all reflections included in the refinement: 0.709
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No