Information card for entry 2238749

Structure parameters

• Chemical name: <i>S</i>,<i>S</i>'-Butane-1,4-diyl bis(benzenecarbothioate)
• Formula: C18 H18 O2 S2
• Calculated formula: C18 H18 O2 S2
• SMILES: O=C(c1ccccc1)SCCCCSC(=O)c1ccccc1
• Title of publication: <i>S</i>,<i>S</i>'-Butane-1,4-diyl bis(benzenecarbothioate)
• Authors of publication: Abe, Daisuke; Sasanuma, Yuji
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1612
• a: 13.223 ± 0.0014 Å
• b: 4.8903 ± 0.0005 Å
• c: 13.2638 ± 0.0015 Å
• α: 90°
• β: 106.897 ± 0.001°
• γ: 90°
• Cell volume: 820.67 ± 0.15 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No