Information card for entry 2216805

Structure parameters

• Chemical name: 1,13-diphenyl-2,4,6,8,10,12-hexaoxatridecane
• Formula: C19 H24 O6
• Calculated formula: C19 H24 O6
• SMILES: O(COCOCc1ccccc1)COCOCOCc1ccccc1
• Title of publication: Redetermination of 1,13-diphenyl-2,4,6,8,10,12-hexaoxatridecane at 161K
• Authors of publication: Bats, Jan W.; Miculka, Christian; Noe, Christian R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4757 - o4757
• a: 40.733 ± 0.009 Å
• b: 5.431 ± 0.001 Å
• c: 8.266 ± 0.003 Å
• α: 90°
• β: 97.34 ± 0.02°
• γ: 90°
• Cell volume: 1813.6 ± 0.8 ų
• Cell temperature: 161 ± 2 K
• Ambient diffraction temperature: 161 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes