Information card for entry 2232695

Structure parameters

• Common name: 5,8-Bis(3-hydroxy-3-methylbut-1-yn-1-yl)-2,11-dithia[3.3]paracyclophane
• Chemical name: 2,2'-dimethyl-4,4'-(3,10-dithiatricyclo[10.2.2.2^5,8^]octadeca- 1(14),5,7,12,15,17-hexaen-6,17-diyl)dibut-3-yn-2-ol
• Formula: C26 H28 O2 S2
• Calculated formula: C26 H28 O2 S2
• SMILES: c1(c2cc(c(c1)CSCc1ccc(CSC2)cc1)C#CC(C)(C)O)C#CC(C)(C)O
• Title of publication: 5,8-Bis(3-hydroxy-3-methylbut-1-yn-1-yl)-2,11-dithia[3.3]paracyclophane
• Authors of publication: Wu, Di; Huang, Jie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3374
• a: 17.1059 ± 0.0005 Å
• b: 11.8596 ± 0.0004 Å
• c: 24.5073 ± 0.001 Å
• α: 90°
• β: 108.113 ± 0.002°
• γ: 90°
• Cell volume: 4725.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.118
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes