Information card for entry 1506266

Structure parameters

• Formula: C62 H85 N3 O14
• Calculated formula: C62 H85 N3 O14
• SMILES: c12cc3c(cc1OCCOCCOCCOCCOc1c([C@H](c4cc5[C@H](c6cc([C@H]3CC)c(cc6OC)OCCOCCOCCOCCOc5cc4OC)CC)CC)cc(c(c1)OC)[C@@H]2CC)OC.CC#N.CC#N.C(#N)C
• 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: 14.0187 ± 0.0004 Å
• b: 14.4583 ± 0.0004 Å
• c: 16.5822 ± 0.0005 Å
• α: 65.075 ± 0.002°
• β: 75.326 ± 0.002°
• γ: 77.921 ± 0.002°
• Cell volume: 2928.34 ± 0.15 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: 0.0705
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No