Information card for entry 7151163

Structure parameters

• Common name: 5S,6S-5,6-bis((4'R)-2',2'-dimethyl-1,3-dioxolan-4'-yl)-5,6- dihydro-1,3-dithiolo(4,5-b)1,4-dithiin-2-thione
• Chemical name: 5S,6S-5,6-bis((4'R)-2',2'-dimethyl-1,3-dioxolan-4'-yl)-5,6-dihydro-1,3- dithiolo[4,5-b]1,4-dithiin-2-thione
• Formula: C15 H20 O4 S5
• Calculated formula: C15 H20 O4 S5
• Title of publication: Synthesis of bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) derivatives functionalised with two, four or eight hydroxyl groups.
• Authors of publication: Brown, R. James; Brooks, Andrew C.; Griffiths, Jon-Paul; Vital, Betrand; Day, Peter; Wallis, John D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 19
• Pages of publication: 3172 - 3182
• a: 9.3614 ± 0.0007 Å
• b: 10.3321 ± 0.0004 Å
• c: 20.0889 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1943.1 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1543
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No