Information card for entry 7150740

Structure parameters

• Formula: C48 H66 O13
• Calculated formula: C48 H66 O13
• SMILES: c12cc3c(cc1OC)OCCOCCOCCOCCOc1c(cc([C@H]3CC)c(c1)OC)[C@@H](c1cc(c(cc1OC)O)[C@@H](c1cc(c(cc1OC)O)[C@@H]2CC)CC)CC.O.O.c12cc3c(cc1OC)OCCOCCOCCOCCOc1c(cc([C@@H]3CC)c(c1)OC)[C@H](c1cc(c(cc1OC)O)[C@H](c1cc(c(cc1OC)O)[C@H]2CC)CC)CC.O.O
• Title of publication: Synthesis and structure of mono-bridged resorcinarene host: a ditopic receptor for ammonium guests
• Authors of publication: Salorinne, Kirsi; Tero, Tiia-Riikka; Riikonen, Kaisa; Nissinen, Maija
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 20
• Pages of publication: 4211 - 4217
• a: 10.7736 ± 0.0003 Å
• b: 14.6309 ± 0.0004 Å
• c: 16.0249 ± 0.0006 Å
• α: 68.959 ± 0.001°
• β: 72.573 ± 0.002°
• γ: 83.647 ± 0.002°
• Cell volume: 2249.32 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.1856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No