Information card for entry 7055798

Structure parameters

• Formula: C22 H18 N2 S14
• Calculated formula: C22 H18 N2 S14
• SMILES: S=C1SC2=C(SSC3N([C@H](c4ccccc4)C)C(=S)SC2=3)N1[C@H](c1ccccc1)C.S1SSSSSSS1
• 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: 8.4463 ± 0.0002 Å
• b: 15.31 ± 0.0004 Å
• c: 23.6692 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3060.73 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0358
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No