Information card for entry 4022952

Structure parameters

• Chemical name: Meso-1,12-dimethylene-2,11-dithia[3.3]metacyclophane 2,11-dioxide
• Formula: C19 H17 Cl3 O2 S2
• Calculated formula: C19 H17 Cl3 O2 S2
• SMILES: O=S1Cc2cccc(c2)CS(=O)C(=C)c2cccc(C1=C)c2.ClC(Cl)Cl
• Title of publication: Thiacyclophane Cages and Related Bi- and Tripodal Molecules via Transient Polysulfenic Acids
• Authors of publication: Maria Chiara Aversa; Anna Barattucci; Paola Bonaccorsi; Cristina Faggi; Teresa Papalia
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 4486 - 4496
• a: 10.787 ± 0.001 Å
• b: 13.238 ± 0.001 Å
• c: 14.494 ± 0.001 Å
• α: 90 ± 0.005°
• β: 92.81 ± 0.006°
• γ: 90 ± 0.005°
• Cell volume: 2067.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0854
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No