Information card for entry 2015511

Structure parameters

• Chemical name: 1,6,11,16-Tetraoxacycloeicosane-2,5,12,15-tetraone
• Formula: C16 H24 O8
• Calculated formula: C16 H24 O8
• SMILES: O=C1OCCCCOC(=O)CCC(=O)OCCCCOC(=O)CC1
• Title of publication: 1,6,11,16-Tetraoxacycloeicosane-2,5,12,15-tetraone
• Authors of publication: Noguchi, Keiichi; Kondo, Hidekazu; Ichikawa, Yasushi; Washiyama, Junichiro; Okuyama, Kenji
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o528 - o530
• a: 13.1756 ± 0.0012 Å
• b: 4.7279 ± 0.0005 Å
• c: 14.84 ± 0.0014 Å
• α: 90°
• β: 109.927 ± 0.006°
• γ: 90°
• Cell volume: 869.08 ± 0.15 ų
• Cell temperature: 296.1 K
• Ambient diffraction temperature: 296 ± 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: 0.0328
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes