Information card for entry 2010907

Structure parameters

• Formula: C28 H40 O8
• Calculated formula: C28 H40 O8
• SMILES: C1COCCOCc2cccc(c2)COCCOCCOCCOCc2cc(COCCO1)ccc2
• Title of publication: 1,3:16,18-Bis(xylyl)-30-crown-8
• Authors of publication: Ellis, Dianne D.; Spek, Anthony L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 5
• Pages of publication: 596 - 597
• a: 16.9096 ± 0.0017 Å
• b: 18.351 ± 0.002 Å
• c: 8.35 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2591.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα(Zr-filtered)
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes