Information card for entry 4100209

Structure parameters

• Formula: C38 H43 O8.5 S3
• Calculated formula: C33 H28 O6 S3
• SMILES: c12cc3cc(c2)CS(=O)(=O)Cc2c4C5(c6c(CS(=O)(=O)C1)cccc6C(c4ccc2)c1c5c(CS(=O)(=O)C3)ccc1)C
• Title of publication: A Sterically Congested in-Methylcyclophane
• Authors of publication: Song, Qiuling; Ho, Douglas M.; Pascal Jr.; Robert A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• a: 13.7443 ± 0.0002 Å
• b: 13.7443 ± 0.0002 Å
• c: 60.7777 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9943.1 ± 0.2 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No