Information card for entry 2237479

Structure parameters

• Chemical name: 3,3'-(1-Oxopropane-1,3-diyl)bis(1,3-thiazolidine-2-thione) chlorobenzene hemisolvate
• Formula: C12 H14.5 Cl0.5 N2 O S4
• Calculated formula: C9 H12 N2 O S4
• SMILES: S=C1SCCN1C(=O)CCN1C(=S)SCC1
• Title of publication: 3,3'-(1-Oxopropane-1,3-diyl)bis(1,3-thiazolidine-2-thione) chlorobenzene hemisolvate
• Authors of publication: Franzel, Christine; Purdy, Andrew; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o375
• a: 8.59506 ± 0.00018 Å
• b: 9.4435 ± 0.0002 Å
• c: 18.264 ± 0.0004 Å
• α: 90°
• β: 92.614 ± 0.002°
• γ: 90°
• Cell volume: 1480.9 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.05
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes