Information card for entry 7111056

Structure parameters

• Common name: pyxophane
• Formula: C20 H16 O4
• Calculated formula: C20 H16 O4
• SMILES: c12ccc(cc1)OCC#CCOc1ccc(cc1)OCC#CCO2
• Title of publication: Pyxophanes: selective gas phase ion complexation by 1,6,13,18-tetraoxa[6.6]paracyclophane-3,15-diyne
• Authors of publication: Behm, Robert; Gokel, George W.; Gloeckner, Charles; Grayson, Michael A.; Gross, Michael L.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 23
• Pages of publication: 2377
• a: 9.7819 ± 0.0019 Å
• b: 10.582 ± 0.003 Å
• c: 7.85 ± 0.0016 Å
• α: 90°
• β: 109.81 ± 0.015°
• γ: 90°
• Cell volume: 764.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No