Information card for entry 1506268

Structure parameters

• Formula: C62 H88 F6 Na O16 P
• Calculated formula: C62 H88 F6 Na O16 P
• SMILES: c12cc3c(cc1OCCOCCOCCOCCOc4c([C@H](c5cc6[C@H](c7cc([C@H]3CC)c(cc7OC)OCCOCCOCCOCCOc6cc5OC)CC)CC)cc(c(OC)c4)[C@H]2CC)OC.[Na+].[P](F)(F)(F)(F)(F)[F-].C(=O)(C)C.C(=O)(C)C.c12cc3c(cc1OCCOCCOCCOCCOc4c([C@@H](c5cc6[C@@H](c7cc([C@@H]3CC)c(cc7OC)OCCOCCOCCOCCOc6cc5OC)CC)CC)cc(c(OC)c4)[C@@H]2CC)OC.[Na+].[P](F)(F)(F)(F)(F)[F-].C(=O)(C)C.C(=O)(C)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: 33.394 ± 0.001 Å
• b: 15.559 ± 0.001 Å
• c: 24.951 ± 0.001 Å
• α: 90°
• β: 101.11 ± 0.01°
• γ: 90°
• Cell volume: 12721 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0969
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No