Information card for entry 7154569

Structure parameters

• Formula: C6 H5 N O S4
• Calculated formula: C6 H5 N O S4
• SMILES: CCN1C(=S)SC2=C1SC(=O)S2
• Title of publication: Efficient routes towards a series of 5,5'-bithiazolidinylidenes as π-electron acceptors.
• Authors of publication: Le Gal, Y.; Ameline, D.; Bellec, N.; Vacher, A.; Roisnel, T.; Dorcet, V.; Jeannin, O.; Lorcy, D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 31
• Pages of publication: 8479 - 8486
• a: 10.4066 ± 0.0003 Å
• b: 7.3334 ± 0.0002 Å
• c: 12.2408 ± 0.0004 Å
• α: 90°
• β: 104.422 ± 0.002°
• γ: 90°
• Cell volume: 904.73 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No