Information card for entry 2240022

Structure parameters

• Chemical name: Pentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undeca-8,11-dione ethylene dithioketal
• Formula: C13 H14 O S2
• Calculated formula: C13 H14 O S2
• SMILES: S1C2(SCC1)[C@@H]1[C@@H]3C(=O)[C@H]4[C@H]5[C@@H]3C[C@@H]1[C@H]5[C@@H]24.S1C2(SCC1)[C@H]1[C@H]3C(=O)[C@@H]4[C@@H]5[C@H]3C[C@H]1[C@@H]5[C@H]24
• Title of publication: Crystal structure of the cage derivative pentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undeca-8,11-dione ethylene dithioketal
• Authors of publication: Kotha, Sambasivarao; Sreenivasachary, Nampalli; Deodhar, Deepak; Shaikh, Mobin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: 246 - 248
• a: 7.1332 ± 0.0002 Å
• b: 13.922 ± 0.0003 Å
• c: 11.4066 ± 0.0003 Å
• α: 90°
• β: 101.405 ± 0.002°
• γ: 90°
• Cell volume: 1110.4 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0307
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes