Information card for entry 7216962

Structure parameters

• Formula: C33 H42 O3 S2
• Calculated formula: C33 H42 O3 S2
• SMILES: S1Cc2cccc(c2O)CSCc2cc(cc(Cc3cc(cc(C1)c3OC)C(C)(C)C)c2OC)C(C)(C)C
• Title of publication: Preparation and structural properties of dithia[3.3.1]metacyclophanes
• Authors of publication: Moriguchi, Tetsuji; Inoue, Megumi; Yasutake, Mikio; Sinmyozu, Teruo; Sakata, Kazunori; Tsuge, Akihiko
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 11
• Pages of publication: 2084
• a: 11.497 ± 0.002 Å
• b: 16.64 ± 0.003 Å
• c: 15.5 ± 0.002 Å
• α: 90°
• β: 94.727 ± 0.004°
• γ: 90°
• Cell volume: 2955.2 ± 0.8 ų
• Cell temperature: 93.2 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 significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.2359
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No