Information card for entry 2000562

Structure parameters

• Formula: C63 H62 O9 S9
• Calculated formula: C63 H62 O9 S9
• SMILES: CC(=O)c1scc(c1)C(c1csc(c1)C(=O)C)c1csc(c1)C(=O)C.CCCCCC
• Title of publication: Structure of tris(5-acetyl-3-thienyl)methane-<i>n</i>-hexane (3/1) inclusion compound
• Authors of publication: Roos, H. M.; Dillen, J. L. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 10
• Pages of publication: 1882 - 1884
• a: 20.604 ± 0.005 Å
• b: 12.694 ± 0.005 Å
• c: 12.647 ± 0.005 Å
• α: 93.64 ± 0.05°
• β: 105.69 ± 0.05°
• γ: 85.89 ± 0.05°
• Cell volume: 3173 ± 2 ų
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: Mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No