Information card for entry 2008815

Structure parameters

• Common name: 2,11-dithia[3.3.1]paracyclophane
• Formula: C23 H22 S2
• Calculated formula: C23 H22 S2
• SMILES: S1Cc2ccc(cc2)CSCc2ccc(cc2)Cc2ccc(cc2)C1
• Title of publication: 2,11-Dithia[3.3.1]paracyclophane, (I), and 2,11-dithia[3.3.2]paracyclophane, (II)
• Authors of publication: Itoh, Kuniaki; Nishikawa, Kazuyoshi; Hashimoto, Masao; Yamada, Hiroaki
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 1357 - 1360
• a: 12.565 ± 0.002 Å
• b: 10.784 ± 0.001 Å
• c: 14.512 ± 0.001 Å
• α: 90°
• β: 105.716 ± 0.008°
• γ: 90°
• Cell volume: 1892.9 ± 0.4 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 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 significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.0535
• Goodness-of-fit parameter for significantly intense reflections: 1.341
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No