Information card for entry 2238181

Structure parameters

• Chemical name: 15,20,46,51,64,69,74,79-Octaoxatridecacyclo[32.28.8.8^3,28^.1^13,53^.1^22,44^.0^9,14^.0^21,26^.0^38,70^.0^40,45^.0^52,57^.0^59,63^.0^7,80^.0^32,73^]octaconta-1(63),3,5,7(80),9(14),10,12,21,23,25,28(73),29,31,34,36,38(70),40,42,44,52,54,56,59,61-tetracosaene benzene monosolvate
• Formula: C78 H78 O8
• Calculated formula: C78 H78 O8
• SMILES: C1CCOc2c3cccc2Cc2cccc4c2OCCCCOc2c5Cc6c(OC1)c(ccc6)Cc1cccc6c1OCCCCOc1c(C3)cccc1Cc1cccc(C4)c1OCCCCOc1c(Cc2ccc5)cccc1C6.c1ccccc1
• Title of publication: Calixarene-based molecular capsule from olefin metathesis
• Authors of publication: Hailu, Shimelis T.; Butcher, Ray J.; Hudrlik, Paul F.; Hudrlik, Anne M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1001 - o1002
• a: 14.8804 ± 0.001 Å
• b: 17.3004 ± 0.0011 Å
• c: 12.1888 ± 0.0008 Å
• α: 90°
• β: 103.929 ± 0.007°
• γ: 90°
• Cell volume: 3045.6 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1252
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.2183
• Weighted residual factors for all reflections included in the refinement: 0.2488
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes