Information card for entry 7055796

Structure parameters

• Formula: C12 H9 N O S4
• Calculated formula: C12 H9 N O S4
• SMILES: C1(=O)SC2=C(N(C(=S)S2)[C@@H](C)c2ccccc2)S1
• Title of publication: Chiral 1,2-dithiine as a sulfur rich electron acceptor
• Authors of publication: Le Gal, Yann; Ameline, Dorine; Vacher, Antoine; Roisnel, Thierry; Dorcet, Vincent; Lorcy, Dominique
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 12
• Pages of publication: 9930
• a: 6.3994 ± 0.0014 Å
• b: 12.57 ± 0.003 Å
• c: 16.622 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1337.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.032
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No