Information card for entry 7204211

Structure parameters

• Chemical name: 3a,5,5,6,7a-pentachloro-tetrahydro(1,3)dithiolo(4,5-b)(1,4)dithiin-2-one
• Formula: C5 H Cl5 O S4
• Calculated formula: C5 H Cl5 O S4
• SMILES: S1[C@]2(SC(=O)S[C@]2(SC(Cl)(Cl)[C@H]1Cl)Cl)Cl.S1[C@@]2(SC(=O)S[C@@]2(SC(Cl)(Cl)[C@@H]1Cl)Cl)Cl
• Title of publication: Polyhalogenated BEDT-TTF through chlorination (SO2Cl2, Cl2) and fluorination (®Selectfluor, XeF2) of 5,6-dihydro[1,3]dithiolo[4,5-b][1,4]dithiin-2-one
• Authors of publication: Olivier J. Dautel; Marc Fourmigué
• Journal of publication: J. Chem. Soc., Perkin Trans. 1
• Year of publication: 2001
• Journal issue: 24
• Pages of publication: 3399 - 3402
• a: 6.5432 ± 0.0013 Å
• b: 16.283 ± 0.003 Å
• c: 11.42 ± 0.002 Å
• α: 90°
• β: 94.81 ± 0.03°
• γ: 90°
• Cell volume: 1212.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No