Information card for entry 7216957

Structure parameters

• Formula: C33 H41 N O4 S2
• Calculated formula: C33 H41 N O4 S2
• 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: 15.169 ± 0.004 Å
• b: 12.719 ± 0.007 Å
• c: 17.684 ± 0.003 Å
• α: 90°
• β: 114.97 ± 0.01°
• γ: 90°
• Cell volume: 3093 ± 2 ų
• Cell temperature: 103.2 K
• Ambient diffraction temperature: 103.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 3.674
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No