Information card for entry 1507045

Structure parameters

• Chemical name: 3,4:9,10:18,19:24,25-Tetrabenzo-5,8,20,23-tetraoxa-tricyclo[25.3.1.112,16]dotriaconta-1(30),3,9,12,14,16(32),18,24,27(31),28-decaene-31,32-diol phenylisopropylamine inclusion complex
• Formula: C62 H66 N2 O6
• Calculated formula: C62 H66 N2 O6
• SMILES: O1CCOc2c(Cc3c(O)c(ccc3)Cc3c(OCCOc4c(Cc5c(O)c(ccc5)Cc5c1cccc5)cccc4)cccc3)cccc2.NC(Cc1ccccc1)C.NC(Cc1ccccc1)C
• Title of publication: Horning-crown macrocycles: novel hybrids of calixarenes and crown ethers.
• Authors of publication: Higham, Luke T.; Kreher, Ulf P.; Raston, Colin L.; Scott, Janet L.; Strauss, Christopher R.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 19
• Pages of publication: 3261 - 3264
• a: 9.2697 ± 0.0003 Å
• b: 12.5253 ± 0.0003 Å
• c: 12.7887 ± 0.0004 Å
• α: 98.471 ± 0.001°
• β: 107.044 ± 0.001°
• γ: 110.474 ± 0.001°
• Cell volume: 1277.17 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.111
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1951
• Weighted residual factors for all reflections included in the refinement: 0.2205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No