Information card for entry 2204927

Structure parameters

• Common name: Bis(methylenedithio)tetrathiafulvalene dichloride
• Chemical name: 4,5:4',5'-Bis(methylenedithio)tetrathiafulvalenium dichloride
• Formula: C8 H4 Cl2 S8
• Calculated formula: C8 H4 Cl2 S8
• SMILES: C1SC2=C(S1)SC(S2)=C1SC2=C(S1)SCS2.[Cl-].[Cl-]
• Title of publication: 4,5:4',5'-Bis(methylenedithio)tetrathiafulvalenium dichloride
• Authors of publication: Xun-Wen Xiao; Wei Xu; Hai Xu; De-Qing Zhang; Dao-Ben Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o111 - o113
• a: 15.405 ± 0.003 Å
• b: 8.886 ± 0.0018 Å
• c: 11.105 ± 0.002 Å
• α: 90°
• β: 100.75 ± 0.03°
• γ: 90°
• Cell volume: 1493.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1766
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes