Information card for entry 1555244

Structure parameters

• Formula: C76 H78 O16 S4
• Calculated formula: C76 H78 O16 S4
• SMILES: c1(cccc2c1c1c(cccc1c1c3c4c2cccc4c2cccc(c2c2c(cccc2c3ccc1)OS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C)OS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C)OS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C)OS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C
• Title of publication: Synthesis and Chiroptical Properties of Double-Helical (M)- and (P)-o-Oligophenylenes.
• Authors of publication: Chen, Jing-Xing; Han, Jian-Wei; Wong, Henry N. C.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 17
• Pages of publication: 4296 - 4299
• a: 13.3557 ± 0.0007 Å
• b: 13.3557 ± 0.0007 Å
• c: 44.138 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7873.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No