Information card for entry 1506265

Structure parameters

• Formula: C53 H69 Cl3 O12
• Calculated formula: C53 H69 Cl3 O12
• SMILES: c12cc3c(cc1OCCOCCOCCOc1c([C@@H](c4cc5[C@@H](c6cc([C@@H]3CC)c(cc6OC)OCCOCCOCCOc5cc4OC)CC)CC)cc(c(c1)OC)[C@H]2CC)OC.C(Cl)(Cl)Cl.c12cc3c(cc1OCCOCCOCCOc1c([C@H](c4cc5[C@H](c6cc([C@H]3CC)c(cc6OC)OCCOCCOCCOc5cc4OC)CC)CC)cc(c(c1)OC)[C@@H]2CC)OC.C(Cl)(Cl)Cl
• Title of publication: Novel tetramethoxy resorcinarene bis-crown ethers.
• Authors of publication: Salorinne, Kirsi; Nissinen, Maija
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 24
• Pages of publication: 5473 - 5476
• a: 12.0169 ± 0.0002 Å
• b: 15.9703 ± 0.0003 Å
• c: 16.131 ± 0.0003 Å
• α: 63.823 ± 0.001°
• β: 70.256 ± 0.001°
• γ: 78.903 ± 0.001°
• Cell volume: 2611.45 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1476
• Residual factor for significantly intense reflections: 0.0971
• Weighted residual factors for significantly intense reflections: 0.2065
• Weighted residual factors for all reflections included in the refinement: 0.2365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71703 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No