Information card for entry 7051141

Structure parameters

• Formula: C23 H22 S2
• Calculated formula: C23 H22 S2
• SMILES: S1Cc2ccc(cc2)CSCc2ccc(cc2)Cc2ccc(cc2)C1
• Title of publication: Synthesis and X-ray structures of new concave π-prismand hydrocarbon [2.2.1]m,p,p- and [2.2.1]p,p,p-cyclophanes
• Authors of publication: Lahtinen, Tanja; Wegelius, Elina; Rissanen, Kari
• Journal of publication: New Journal of Chemistry
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 7
• Pages of publication: 905
• a: 10.9684 ± 0.0007 Å
• b: 10.2645 ± 0.0006 Å
• c: 16.6081 ± 0.001 Å
• α: 90°
• β: 91.0448 ± 0.0031°
• γ: 90°
• Cell volume: 1869.5 ± 0.2 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0869
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.228
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No