Information card for entry 2212128

Structure parameters

• Common name: cis-3,3'-Dimethyldibenzo-18-crown-6
• Chemical name: 10,26-dimethyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^9,14^]tetracosa- 9,11,13,22,24,26-hexaene
• Formula: C22 H28 O6
• Calculated formula: C22 H28 O6
• SMILES: O1c2c(cccc2OCCOCCOc2cccc(c2OCCOCC1)C)C
• Title of publication: <i>cis</i>-3,3'-Dimethyldibenzo-18-crown-6
• Authors of publication: Mei-Ju Niu; Jian-Min Dou; Xian-Qiang Huang; Da-Qi Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o1071 - o1072
• a: 9.354 ± 0.003 Å
• b: 7.828 ± 0.003 Å
• c: 29.122 ± 0.011 Å
• α: 90°
• β: 95.386 ± 0.005°
• γ: 90°
• Cell volume: 2123 ± 1.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1275
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.2102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes