Information card for entry 7151983

Structure parameters

• Common name: Cone-5c
• Formula: C60 H66 F3 N3 O9
• Calculated formula: C60 H66 F3 N3 O9
• SMILES: O(c1c2cc(cc1COCc1c(OCC(=O)Nc3ccc(F)cc3)c(cc(c1)C(C)(C)C)COCc1c(OCC(=O)Nc3ccc(F)cc3)c(cc(c1)C(C)(C)C)COC2)C(C)(C)C)CC(=O)Nc1ccc(F)cc1
• Title of publication: Novel ion-pair receptors based on hexahomotrioxacalix[3]arene derivatives.
• Authors of publication: Ni, Xin-Long; Rahman, Shofuir; Zeng, Xi; Hughes, David L.; Redshaw, Carl; Yamato, Takehiko
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 19
• Pages of publication: 6535 - 6541
• a: 11.411 ± 0.004 Å
• b: 15.482 ± 0.005 Å
• c: 16.504 ± 0.007 Å
• α: 92.63 ± 0.03°
• β: 97.69 ± 0.03°
• γ: 106.65 ± 0.03°
• Cell volume: 2757.4 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3008
• Residual factor for significantly intense reflections: 0.2672
• Weighted residual factors for significantly intense reflections: 0.5722
• Weighted residual factors for all reflections included in the refinement: 0.5898
• Goodness-of-fit parameter for all reflections included in the refinement: 2.321
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No