Information card for entry 4131958

Structure parameters

• Formula: C52 H40 O4
• Calculated formula: C52 H40 O4
• SMILES: Oc1c(C(C)(C)C)cc(cc1C=O)C#Cc1c2ccc3ccc4ccc5ccc6c(cccc6c5c4c3c2ccc1)C#Cc1cc(c(O)c(c1)C(C)(C)C)C=O
• Title of publication: Chiral Organic Cages with a Triple-Stranded Helical Structure Derived from Helicene.
• Authors of publication: Malik, Abaid Ullah; Gan, Fuwei; Shen, Chengshuo; Yu, Na; Wang, Ruibin; Crassous, Jeanne; Shu, Mouhai; Qiu, Huibin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 8
• Pages of publication: 2769 - 2772
• a: 6.5343 ± 0.0003 Å
• b: 17.9861 ± 0.0007 Å
• c: 32.523 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3822.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No