Information card for entry 7110922

Structure parameters

• Common name: dichloroethylendithiolone
• Chemical name: 5,6-Dichloro-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2one
• Formula: C5 H2 Cl2 O S4
• Calculated formula: C5 Cl2 O S4
• Title of publication: Electrophilic halogenation of thioethers: 5-chloro- and 5,6-dichloro-5,6-dihydro-1,3-dithiolo[4,5-b][1,4]dithiine-2-one and an efficient synthesis of vinylenedithiotetrathiafulvalene (VDT-TTF)
• Authors of publication: Dautel, Olivier J.; Larsen, Jan; Fourmigué, Marc
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 13
• Pages of publication: 1117
• a: 7.0595 ± 0.0021 Å
• b: 7.4252 ± 0.002 Å
• c: 9.3827 ± 0.0022 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 491.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 59
• Hermann-Mauguin space group symbol: P m m n :2
• Hall space group symbol: -P 2ab 2a
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.816
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No