Information card for entry 1504494

Structure parameters

• Formula: C66 H70 O4
• Calculated formula: C66 H70 O4
• SMILES: O=C(c1ccc(c2c(c3ccc(cc3)c3c(cccc3c3ccc(cc3)C(=O)CCCCC)c3ccc(cc3)C(=O)CCCCC)c(ccc2)c2ccc(cc2)C(=O)CCCCC)cc1)CCCCC
• Title of publication: Duplexiphane: a polyaromatic receptor containing two adjoined Delta-shaped cavities for an efficient hopping of a single silver cation.
• Authors of publication: Emond, Susanna J.; Debroy, Paromita; Rathore, Rajendra
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 389 - 392
• a: 16.718 ± 0.0007 Å
• b: 15.2165 ± 0.0007 Å
• c: 21.5287 ± 0.0009 Å
• α: 90°
• β: 105.615 ± 0.002°
• γ: 90°
• Cell volume: 5274.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No