Information card for entry 2235062

Structure parameters

• Chemical name: (15<i>E</i>,40<i>E</i>,60<i>E</i>)-65,74-bis(prop-2-en-1-yloxy)- 13,18,38,43,58,63-hexaoxadodecacyclo[28.26.8.7^20,36^.1^11,45^.1^51,55^. 0^5,57^.0^7,12^.0^19,24^.0^26,64^.0^32,37^.0^44,49^.1^68,72^]tetraheptaconta- 1,3,5(57),7,9,11,15,19(24),20,22,26,28,30(64),32,34,36,40,44(49),45,47,51,53, 55(65),60,68,70,72(74)-heptacosaene
• Formula: C74 H68 O8
• Calculated formula: C73.994 H68 O8
• SMILES: C=CCOc1c2cccc1Cc1cccc3c1OC/C=C/COc1c4Cc5c6OC/C=C\COc7c(C2)cccc7Cc2cccc(C3)c2OC/C=C/COc2c(Cc1ccc4)cccc2Cc1c(c(Cc6ccc5)ccc1)OCC=C
• Title of publication: A bis-calixarene 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: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1833 - o1834
• a: 29.075 ± 0.003 Å
• b: 12.1376 ± 0.0011 Å
• c: 16.9475 ± 0.0007 Å
• α: 90°
• β: 94.992 ± 0.005°
• γ: 90°
• Cell volume: 5958.1 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• 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: 0.1108
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.2081
• Weighted residual factors for all reflections included in the refinement: 0.261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes