Information card for entry 7022629

Structure parameters

• Chemical name: bis(ethylenedithio)tetrathiafulvalene bromide
• Formula: C10 H8 Br S8
• Calculated formula: C10 H8 Br S8
• SMILES: C1CSC2=C(S1)SC(S2)=C1SC2=C(SCCS2)S1.[Br-]
• Title of publication: Hydrogen bonded anion ribbons, networks and clusters and sulfur-anion interactions in novel radical cation salts of BEDT-TTF with sulfamate, pentaborate and bromide.
• Authors of publication: Brooks, Andrew C.; Martin, Lee; Day, Peter; Lopes, Elsa B.; Almeida, Manuel; Kikuchi, Koichi; Fujita, Wataru; Sasamori, Kota; Aktusu, Hiroki; Wallis, John D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 18
• Pages of publication: 6645 - 6654
• a: 12.867 ± 0.003 Å
• b: 11.036 ± 0.002 Å
• c: 11.27 ± 0.002 Å
• α: 90°
• β: 103.66 ± 0.03°
• γ: 90°
• Cell volume: 1555.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.256
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No